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  2. 331-39-5
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | 331-39-5

Product name:(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

CAS No:331-39-5
MF:C9H8O4
MW:180.1574
MDL:MFCD00004392
CID:36899
PubChem ID:689043
Introduction
        caffeic acid(caffeic acid)Chemical nameCalled3,4-Dihydroxy cinnamic acid,Sour taste,Pale yellow crystalline powder,Soluble in hot water and cold ethanol,Insoluble in cold water.With half the chemical properties of phenolic acids.Its structure contains unsaturated double bonds,Easily oxidized,Unstable in alkaline solution,Its aqueous solution turns green when it meets ferric chloride.
Names and Identifiers
  • 3-(3,4-Dihydroxyphenyl)acrylic acid
  • 3-(3,4-DIHYDROXYPHENYL)-2-PROPENOIC ACID
  • AKOS B004050
  • CAFFEIC ACID
  • RARECHEM BK HC T335
  • TIMTEC-BB SBB006475
  • (2E)-3-(3,4-Dihydroxyphenyl)-2-propenoic acid
  • 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-
  • 3-(3,4-dihydroxyphenyl)-2-propenoicaci
  • 3-(3,4-Dihydroxyphenyl)propenoic acid
  • 3,4-dihydroxybenzeneacrylicacid
  • 3,4-dihydroxy-cinnamicaci
  • 3,4-dihydroxycinnamicacid,predominantlytransisomer
  • 4-(2’-carboxyvinyl)-1,2-dihydroxybenzene
  • 4-(2-Carboxyethenyl)-1,2-dihydroxybenzene
  • 4-(2'-Carboxyvinyl)-1,2-dihydroxybenzene
  • 3,4-Dihydroxycinnamic acid
  • CAFFEIC ACID(P) (AHP Verified)
  • CAFFEIC ACID(P) (AHP Verified) PrintBack
  • Caffeic acid
  • 3,4-dihydroxyben
  • Caffeic
  • CaffeicAcidPure
  • CAFFIC ACID
  • (E)-3,4-Dihydroxycinnamic Acid
  • [ "" ]
  • 咖啡酸
  • 3,4-Dihydroxybenzeneacrylic acid
  • Caffeic acid(3,4-dihydroxycinnamicacid)
  • cis-caffeic acid
  • 3-(3,4-Dihydroxyphenyl)-2-propenoic acid
  • (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
  • 3,4-Dihydroxycinnamic Acid (Caffeic Acid)
  • MDL:MFCD00004392
  • InChIKey:QAIPRVGONGVQAS-DUXPYHPUSA-N
  • Inchi:1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)
  • SMILES:O=C(O)/C=C/C1=CC=C(O)C(O)=C1
  • BRN:1954563
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 180.16g/mol
  • Surface Charge: 0
  • XLogP3: 1.2
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 4
  • Rotatable Bond Count: 2
  • Monoisotopic Mass: 180.042259g/mol
  • Monoisotopic Mass: 180.042259g/mol
  • Topological Polar Surface Area: 77.8Ų
  • Heavy Atom Count: 13
  • Complexity: 212
  • Isotope Atom Count: 0
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Covalently-Bonded Unit Count: 1
  • Tautomer Count: 16
  • Surface Charge: 0

Experimental Properties

  • Decomposition: When heated to decomposition it emits acrid smoke and fumes.
  • Dissociation Constants:pKa = 4.62 at 25 °C
  • LogP: 1.19560
  • PSA: 77.76000
  • Merck: 1635
  • Refractive Index: 1.4500 (estimate)
  • Water Partition Coefficient: Soluble in hot water
  • Boiling Point: 416.8°C at 760 mmHg
  • Flash Point: 220°C
  • Stability/Shelf Life: Stable. Combustible. Incompatible with strong oxidizing agents, strong bases.
  • Solubility: Soluble in hot water and ethanol, slightly soluble in cold water
  • Sensitiveness: Sensitive to humidity
  • Density: 1.2933 (rough estimate)
Security Information
  • Symbol: GHS07 GHS08
  • RTECS:GD8950000
  • WGK Germany:3
  • Safety Instruction:S26-S36/37/39
  • Risk Phrases:R36/37/38; R40
  • खतरनाक माल साइन: Xn Xn
  • Hazardous Material transportation number:NONH for all modes of transport
  • Hazard Statement:H315,H319,H335,H351,H361
  • Warning Statement:P261,P281,P305+P351+P338
  • Prompt:warning
  • Storage Condition:Powder -20°C 3 years   4°C 2 years In solvent -80°C 6 months   -20°C 1 month
  • Hazard Category Code:63-36/37/38-40-68
  • Signal Word:Warning
Customs Data
  • HS CODE:29182990
  • Customs Data:

    China Customs Code:

    2918290000

    Overview:

    2918290000 Other carboxylic acids and anhydrides containing phenolic groups but not other oxy groups\Acyl halide\Peroxides and peroxyacids and their derivatives.Regulatory conditions:AB(Customs clearance form for Inbound Goods,Customs clearance form for outbound goods).VAT:17.0%.Tax refund rate:9.0%.MFN tariff:6.5%.general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Regulatory conditions:

    A.Customs clearance form for Inbound Goods
    B.Customs clearance form for outbound goods

    Inspection and quarantine category:

    R.Sanitary supervision and inspection of imported food
    S.Sanitary supervision and inspection of exported food

    Summary:

    HS: 2918290000 other carboxylic acids with phenol function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) VAT:17.0% MFN tariff:6.5% General tariff:30.0%

Synthetic Circuit

Synthetic Circuit 1

Reaction Conditions
1.1 Reagents: Hydrochloric acid Solvents: Water ;  4 h, reflux
Reference
New thiophene and flavonoid from Tagetes minuta leaves growing in Saudi Arabia
Al-Musayeib, Nawal M.; Mohamed, Gamal A.; Ibrahim, Sabrin R. M.; Ross, Samir A., Molecules, 2014, 19(3), 2819-2828
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Brand:TCI Supplier:梯希爱(上海)化成工业发展有限公司
No. Purity Stock Specification Price update time operate
C0002-25G >98.0%(T)(HPLC) 上海:3/天津:11/日本:≥40 25g ¥765.00 14 Jun. 2023
C0002-5G >98.0%(T)(HPLC) 上海:4/天津:23/日本:≥40 5g ¥240.00 14 Jun. 2023
Brand:罗恩试剂 Supplier:上海易恩化学技术有限公司
No. Purity Stock Specification Price update time operate
R014142-100g 98% 现货 100g ¥265 09 Sep. 2023
R014144-20mg 98%(分析对照品试剂) 现货 20mg ¥84 09 Sep. 2023
R014143-5g 99% 现货 5g ¥83 09 Sep. 2023
R014143-25g 99% 现货 25g ¥276 09 Sep. 2023
R014142-5g 98% 现货 5g ¥37 09 Sep. 2023
R014142-25g 98% 现货 25g ¥85 09 Sep. 2023
Brand:chemscene Supplier:ChemScence
No. Purity Stock Specification Price update time operate
CS-8205-25g 99.16% In-stock 25g $39.0/ ¥283.26 27 Apr. 2022
CS-8205-10g 99.16% In-stock 10g $33.0/ ¥239.69 27 Apr. 2022
CS-8205-5g 99.16% In-stock 5g $29.0/ ¥210.63 27 Apr. 2022
CS-8205-500g 99.16% In-stock 500g $350.0/ ¥2,542.12 27 Apr. 2022
CS-8205-100g 99.16% In-stock 100g $77.0/ ¥559.27 27 Apr. 2022
Brand:chemfaces Supplier:ChemFaces
No. Purity Stock Specification Price update time operate
CFN99190-20mg >=98% 20mg $30/ ¥217.90 19 Sep. 2023
CFN99190-20mg >=98% 20mg $30/ ¥217.90 22 Jul. 2021
Brand:apolloscientific Supplier:Apollo Scientific
No. Purity Stock Specification Price update time operate
OR1165-50g US:Out of Stock/UK:Out of Stock 50g £192.00/ ¥1,600.17 01 Sep. 2023
OR1165-10g US:Out of Stock/UK:Out of Stock 10g £56.00/ ¥466.72 01 Sep. 2023
BIB6021-100g US:Out of Stock/UK:Out of Stock 100g £105.00/ ¥875.09 01 Sep. 2023
BIB6021-50g US:1 Pack In Stock/UK:1 Packs in stock. 50g £50.00/ ¥416.71 01 Sep. 2023
BIB6021-25g US:1 Pack In Stock/UK:3 Packs in stock. 25g £35.00/ ¥291.70 01 Sep. 2023
Brand:topscience Supplier:上海陶术生物科技有限公司
No. Purity Stock Specification Price update time operate
T2807-1 mL * 10 mM (in DMSO) 98.99% 上海现货 1 mL * 10 mM (in DMSO) ¥462.00 26 Apr. 2022
T2807-200 mg 98.99% 上海现货 200mg ¥584.00 26 Apr. 2022
T2807-100 mg 98.99% 上海现货 100MG ¥417.00 26 Apr. 2022
T2807-50 mg 98.99% 上海现货 50mg ¥321.00 26 Apr. 2022
T2807-25 mg 98.99% 上海现货 25mg ¥262.00 26 Apr. 2022
Brand:安捷凯 Supplier:武汉安捷凯生物医药科技有限公司
No. Purity Stock Specification Price update time operate
ajcn5826-50mg 98% 现货 50mg ¥708.00 07 Sep. 2023
ajcn5826-200mg 98% 现货 200mg ¥1825.00 07 Sep. 2023
Brand:源叶 Supplier:上海源叶生物科技有限公司
No. Purity Stock Specification Price update time operate
B20660-20mg 分析标准品,HPLC≥98% 上海:>10/北京:2/武汉:0/南京:0 20mg ¥130.00 07 Jan. 2022
S30758-100g AR,98% 上海:5/北京:0/武汉:0/南京:0 100g ¥700.00 07 Jan. 2022
S30758-25g AR,98% 上海:1/北京:1/武汉:0/南京:2 25g ¥180.00 07 Jan. 2022
S30758-5g AR,98% 上海:>10/北京:4/武汉:2/南京:0 5g ¥60.00 07 Jan. 2022
Brand:trc Supplier:TRC
No. Purity Stock Specification Price update time operate
C080000-25g 0.0 25g $ 201.00/ ¥1,459.90 18 Apr. 2023
C080000-10g 0.0 10g $ 155.00/ ¥1,125.80 08 Sep. 2023
C080000-5g 0.0 5g $ 121.00/ ¥878.85 18 Apr. 2023
C080000-2g 0.0 2g $ 98.00/ ¥711.79 18 Apr. 2023
C080000-1g 0.0 1g $ 87.00/ ¥631.90 08 Sep. 2023
C080000-50mg 0.0 50mg $ 75.00/ ¥544.74 08 Sep. 2023
Brand:selleck Supplier:Selleck中国
No. Purity Stock Specification Price update time operate
S2277-50mg 99.47% 现货 50mg ¥785.99 16 Sep. 2023
Brand:fluorochem Supplier:Fluorochem
No. Purity Stock Specification Price update time operate
209825-100g 95% 7 100g £92.00/ ¥766.75 01 Mar. 2022
209825-25g 95% > 10 25g £26.00/ ¥216.69 01 Mar. 2022
209825-10g 95% > 10 10g £18.00/ ¥150.02 01 Mar. 2022
209825-5g 95% > 10 5g £10.00/ ¥83.34 01 Mar. 2022
209825-1g 95% > 10 1g £10.00/ ¥83.34 01 Mar. 2022
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