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  2. 95-49-8
1-Chloro-2-methylbenzene | 95-49-8

Product name:1-Chloro-2-methylbenzene

CAS No:95-49-8
MF:C7H7Cl
MW:126.58348107338
MDL:MFCD00000562
CID:34798
PubChem ID:7238
Names and Identifiers
  • 1-Chloro-2-methylbenzene
  • 1-Methyl-2-chlorobenzene
  • 2-Chloro-1-Methylbenzene
  • o-Chlorotoluene
  • 2-Methylchlorobenzene
  • o-tolyl chloride
  • OCT
  • 2-chloro toluene
  • 2-Chlorotoluene solution
  • AMP-95
  • 2-tolyl chloride
  • 6-Nonenamide,N-((3,4-dimethoxyphenyl)methyl)-8-methyl-,(E)
  • markiertes Capsaicin
  • Methylcapsaicin
  • mono-chlorotoluene
  • O-Methyl-capsaicin
  • o-methylchlorobenzne
  • ortho-chlorotoluene
  • 1-Chloro-2-methylbenzene (ACI)
  • Toluene, o-chloro- (8CI)
  • 2-Chloro-1-methylbenzene
  • 2-Chlorotoluene
  • 2-Methyl-1-chlorobenzene
  • 2-Methylphenyl chloride
  • 2-Tolyl chloride
  • NSC 8766
  • o-Methylchlorobenzene
  • o-Tolyl chloride
  • 1-chloro-2-methylbenzene
  • MDL:MFCD00000562
  • InChIKey:IBSQPLPBRSHTTG-UHFFFAOYSA-N
  • Inchi:1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
  • SMILES:ClC1C(C)=CC=CC=1
  • BRN:1904175
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 126.02400
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Rotatable Bond Count: 0
  • Monoisotopic Mass: 126.023628
  • Heavy Atom Count: 8
  • Complexity: 70.8
  • Isotope Atom Count: 0
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Covalently-Bonded Unit Count: 1
  • XLogP3: nothing
  • Tautomer Count: nothing
  • Surface Charge: 0
  • Topological Polar Surface Area: 0

Experimental Properties

  • LogP: 2.64840
  • PSA: 0.00000
  • Merck: 2171
  • Refractive Index: n20/D 1.525(lit.)
  • Water Partition Coefficient: Slightly soluble
  • Boiling Point: 159°C
  • Melting Point: -35°C(lit.)
  • Vapor Pressure: 10 mmHg ( 43 °C)
  • Flash Point: Fahrenheit: 107.6 ° f
    Celsius: 42 ° c
  • Solubility: H2O: slightly soluble0.047g/L at 20°C
  • Color/Form: Colorless and transparent liquid with almond like odor
  • Solubility: Soluble in benzene\toluene\alcohol\ether\ketone\Butyl acetate\1,2-Dichloroethane\In various organic solvents such as chloroform.25In water at ℃solubilityby0.037%;Water in o-Chlorotoluenesolubilityby0.014%.
  • Density: 1.083 g/mL at 25 °C(lit.)
  • Ionization Potential: 8.83 eV
Security Information
  • Symbol: GHS02 GHS06 GHS08
  • RTECS:XS9000000
  • WGK Germany:1
  • Safety Term:3
  • Safety Instruction:S24/25-S61-S45-S36/37-S16-S7
  • Packing Group:III
  • Risk Phrases:R20; R51/53
  • Dấu hiệu hàng nguy hiểm: Xn Xn N N
  • Hazardous Material transportation number:UN 2238 3/PG 3
  • Hazard Statement:H225,H301,H311,H331,H370
  • Warning Statement:P210,P260,P280,P301+P310,P311
  • Prompt:warning
  • Storage Condition:Store at room temperature
  • PackingGroup:III
  • Hazard Category Code:63-10-20-51/53
  • Signal Word:Danger
  • TSCA:Yes
  • Explosive Limit:1.0-12.6%(V)
  • HazardClass:3
Customs Data
  • HS CODE:29036990
  • Customs Data:

    China Customs Code:

    2903999090

    Overview:

    2903999090 Other aromatic halogenated derivatives. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:5.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2903999090 halogenated derivatives of aromatic hydrocarbons VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%

Synthetic Circuit

Synthetic Circuit 1

Reaction Conditions
Reference
Monoalkylation of dichloroarenes with Grignard reagents catalyzed by a nickel complex
Reddy, G. S.; Tam, Wilson, Organometallics, 1984, 3(4), 630-2

Synthetic Circuit 2

Reaction Conditions
1.1 Catalysts: Palladium diacetate Solvents: Acetonitrile
Reference
The Stille reaction
Farina, Vittorio; Krishnamurthy, Venkat; Scott, William J., Organic Reactions (Hoboken, 1997, 50,

Synthetic Circuit 3

Reaction Conditions
Reference
Electroreduction of organic compounds. 19. Formation of benzoanellated sulfur heterocycles by intramolecular cathodic cyclization of dithiocarboxylic esters
Gade, Thomas; Streek, Michael; Voss, Juergen, Chemische Berichte, 1992, 125(1), 127-41

Synthetic Circuit 4

Reaction Conditions
1.1 Reagents: Potassium chloride Catalysts: Benzyltriethylammonium chloride ,  N,N,N′,N′-Tetramethylethylenediamine ,  Cupric chloride ,  Cuprous chloride Solvents: Acetonitrile ;  30 min
1.2 Solvents: Acetonitrile ;  20 °C; 1 h, 20 °C
Reference
Cu(I)/Cu(II)/TMEDA, new effective available catalyst of Sandmeyer reaction
Sigeev, A. S.; Beletskaya, I. P.; Petrovskii, P. V.; Peregudov, A. S., Russian Journal of Organic Chemistry, 2012, 48(8), 1055-1058

Synthetic Circuit 5

Reaction Conditions
1.1 Reagents: 2-Nitrotoluene ,  Chlorine Catalysts: Antimony pentachloride
Reference
Preparation of chloro aromatic compounds
, Japan, , ,

Synthetic Circuit 6

Reaction Conditions
1.1 Reagents: 1,3-Dichloro-5,5-dimethylhydantoin Catalysts: Sodium methoxide Solvents: Methanol ,  Acetonitrile ;  rt; rt → 60 °C; 8 - 16 h, 60 °C; 60 °C → rt
1.2 Reagents: Sodium sulfite Solvents: Water ;  rt
Reference
Facile synthesis of 2-bromo-3-fluorobenzonitrile: An application and study of the halodeboronation of arylboronic acids
Szumigala, Ronald H. Jr.; Devine, Paul N.; Gauthier, Donald R. Jr.; Volante, R. P., Journal of Organic Chemistry, 2004, 69(2), 566-569

Synthetic Circuit 7

Reaction Conditions
1.1 Reagents: Isoamyl nitrite Solvents: Acetone ;  0 °C; 0 - 15 °C
1.2 Reagents: Cuprous chloride Solvents: Ethanol ;  < 5 °C; 20 min, < 5 °C; rt; 2 h, rt
Reference
Method for preparing aryl diazonium chlorocuprate
, China, , ,

Synthetic Circuit 8

Reaction Conditions
Reference
Radiohalogenation of nonactivated aromatic compounds via aryltrimethylsilyl intermediates
Wilbur, D. S.; Anderson, K. W.; Stone, W. E.; O'Brien, H. A. Jr., Journal of Labelled Compounds and Radiopharmaceuticals, 1982, 19(10), 1171-88

Synthetic Circuit 9

Reaction Conditions
1.1 Reagents: Chlorine
Reference
Allyl chloride-induced radical chlorination of alkylaromatic compounds
Serguchev, Yu. A.; Barabash, V. B.; Stetsyuk, G. A., Ukrainskii Khimicheskii Zhurnal (Russian Edition), 1989, 55(2), 198-201

Synthetic Circuit 10

Reaction Conditions
1.1 Reagents: Hydrogen sulfide
Reference
High-temperature organic synthesis. XXII. Thermal transformations of exo-chloro-substituted derivatives of toluene
Voronkov, M. G.; Deryagina, E. N.; Shagun, L. G.; Vitkovskii, V. Yu., Zhurnal Organicheskoi Khimii, 1983, 19(5), 1079-84

Synthetic Circuit 11

Reaction Conditions
1.1 Reagents: Chlorosuccinimide Catalysts: 1-(1,1-Dimethylethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate (MCM-41 supported copper chloride complex) Solvents: Acetonitrile ;  12 h, 80 °C
Reference
A highly efficient heterogeneous copper-catalyzed chlorodeboronation of arylboronic acids leading to chlorinated arenes
He, Wen; Zhang, Rongli; Cai, Mingzhong, RSC Advances, 2017, 7(2), 764-770

Synthetic Circuit 12

Reaction Conditions
1.1 Catalysts: Di-μ-chlorobis[(1,2,5,6-η)-1,5-cyclooctadiene]dirhodium ,  (Diphenylphosphino)ferrocene Solvents: Tetramethylurea
Reference
Novel Rh(I)-catalyzed reaction of arylzinc compounds with methyl halides
Hossain, Kabir M.; Takagi, Kentaro, Chemistry Letters, 1999, (11), 1241-1242

Synthetic Circuit 13

Reaction Conditions
1.1 Reagents: Potassium chloride ,  Potassium bisulfate Catalysts: Chromate(1-), chlorotrioxo-, (T-4)-, hydrogen, compd. with isoquinoline (1:1:1) Solvents: 1,2-Dichloroethane ;  30 - 40 min, rt
Reference
Rate enhancements due to ultrasound in isoquinolinium dichromate and isoquinolinium chlorochromate catalyzed chlorination of aromatic compounds in presence of KHSO4/KCl
Rajanna, K. C.; Rao, A. Sambashiva; Chakravarthi, I. E.; Reddy, K. Rajendar, Asian Journal of Chemistry, 2018, 30(1), 167-170

Synthetic Circuit 14

Reaction Conditions
1.1 Reagents: Cuprous chloride (alumina-supported) Solvents: tert-Butylbenzene
Reference
Halogen exchange reactions of aryl halides using supported copper(I)
Clark, James H.; Jones, Craig W.; Duke, Catherine V. A.; Miller, Jack M., Journal of Chemical Research, 1989, (8),

Synthetic Circuit 15

Reaction Conditions
1.1 Reagents: Chlorosuccinimide Catalysts: Cuprous chloride Solvents: Acetonitrile ;  2 h, 80 °C
Reference
Copper-Catalyzed Chlorination of Functionalized Arylboronic Acids
Wu, Hong; Hynes, John, Organic Letters, 2010, 12(6), 1192-1195

Synthetic Circuit 16

Reaction Conditions
1.1 Reagents: 1-Propanethiol ,  Sodium hydroxide Solvents: N-Methyl-2-pyrrolidone
Reference
Preparation of thiophenols from unactivated aryl chlorides and sodium alkanethiolates in N-methyl-2-pyrrolidone
Shaw, James E., Journal of Organic Chemistry, 1991, 56(11), 3728-9

Synthetic Circuit 17

Reaction Conditions
1.1 Reagents: Isoamyl nitrite Solvents: Dimethylformamide
1.2 Reagents: Cupric chloride Solvents: Dimethylformamide ;  338 K
Reference
Continuous-Flow Generation of Anhydrous Diazonium Species: Monolithic Microfluidic Reactors for the Chemistry of Unstable Intermediates
Fortt, Robin; Wootton, Robert C. R.; de Mello, Andrew J., Organic Process Research & Development, 2003, 7(5), 762-768
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