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2,3,6-Trimethylphenol | 2416-94-6

Product name:2,3,6-Trimethylphenol

CAS No:2416-94-6
MF:C9H12O
MW:136.1910
MDL:MFCD00002229
CID:42914
PubChem ID:17016
Names and Identifiers
  • 2,3,6-Trimethylphenol
  • 2,3,6-Trimethylphenolneat
  • 1-Hydroxy-2,3,6-trimethylbenzene
  • 2,3,6-tri-methylphenol
  • 3-Hydroxypseudocumene
  • DSSTox_CID_2187
  • EINECS 219-330-3
  • Phenol,2,3,6-trimethyl
  • NSC 91509
  • Phenol, 2,3,6-trimethyl-
  • 2,3,6-trimethyl-phenol
  • 2,3,6-TRIMETHYL PHENOL
  • fema 3963
  • 05WKL2L5LJ
  • QQOMQLYQAXGHSU-UHFFFAOYSA-N
  • DSSTox_RID_76518
  • DSSTox_GSID_22187
  • NSC91509
  • trimethylphenol,95%
  • PubChem24006
  • 2,5,6-trimethylphenol
  • 2,3,6-trimethyl-pheno
  • phenol,2,3,6-trimethyl-
  • KSC49
  • MDL:MFCD00002229
  • InChIKey:QQOMQLYQAXGHSU-UHFFFAOYSA-N
  • Inchi:1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3
  • SMILES:O([H])C1=C(C([H])([H])[H])C([H])=C([H])C(C([H])([H])[H])=C1C([H])([H])[H]
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 136.08900
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Rotatable Bond Count: 0
  • Monoisotopic Mass: 136.089
  • Heavy Atom Count: 10
  • Complexity: 111
  • 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: 2.7
  • Tautomer Count: 9
  • Surface Charge: 0
  • Topological Polar Surface Area: 20.2

Experimental Properties

  • LogP: 2.31740
  • PSA: 20.23000
  • Refractive Index: 1.5115 (estimate)
  • Boiling Point: 120°C/11mmHg(lit.)
  • Melting Point: 62.0 to 66.0 deg-C
  • Flash Point: 100
  • FEMA: 3963 | 2,3,6-TRIMETHYLPHENOL
  • Solubility: methanol: 0.1 g/mL, clear
  • Color/Form: White or yellowish solid
  • Solubility: Not determined
  • Density: 0.940
Security Information
  • Symbol: GHS05
  • WGK Germany:1
  • Safety Term:8
  • Safety Instruction:S26-S39-S24/25-S45-S36/37/39
  • Packing Group:III
  • Packing Group:III
  • Risk Phrases:R36/37/38
  • Hazard Level:8
  • Znak za nevarno blago: Xi Xi
  • Hazardous Material transportation number:UN 2430 8/PG 3
  • Hazard Statement:H314
  • Warning Statement:P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501
  • Prompt:dangerous
  • Storage Condition:Keep in a cool, dry, dark place, in a sealed container or cylinder. Keep away from incompatible materials, sources of ignition, and untrained people. Safety label area. Protect container / cylinder from physical injury.
  • PackingGroup:III
  • Hazard Category Code:R36/37/38
  • Signal Word:warning
  • TSCA:Yes
  • HazardClass:8
Customs Data
  • HS CODE:2907199090
  • Customs Data:

    China Customs Code:

    2907199090

    Overview:

    2907199090 Other monophenols. 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:

    2907199090 other monophenols 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
1.1 Catalysts: Sodium hydroxide Solvents: Methanol ;  7 h, 220 °C
Reference
Thermochemical lignin depolymerization and conversion to aromatics in subcritical methanol: effects of catalytic conditions
Singh, Sunit Kumar; et al, New Journal of Chemistry, 2016, 40(4), 3677-3685

Synthetic Circuit 2

Reaction Conditions
1.1 Reagents: Hydrogen Catalysts: Palladium ,  Chromium chloride (CrCl3) Solvents: Methanol ;  4 h, 2 MPa, 280 °C
Reference
Insight into the solvent, temperature and time effects on the hydrogenolysis of hydrolyzed lignin
Shu, Riyang; Zhang, Qi; Ma, Longlong; Xu, Ying; Chen, Pengru; et al, Bioresource Technology, 2016, 221, 568-575
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