3-(2,4-dichlorophenyl)prop-2-enoic acid

• ChemBase ID: 57143
• Molecular Formular: C9H6Cl2O2
• Molecular Mass: 217.04874
• Monoisotopic Mass: 215.97448479
• SMILES: C(=C\C(=O)O)/c1c(cc(cc1)Cl)Cl
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C9H6Cl2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
• InChIKey: MEBWABJHRAYGFW-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dichlorophenyl)prop-2-enoic acid; (2E)-3-(2,4-dichlorophenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2,4-dichlorophenyl)prop-2-enoic acid; 2,4-dichlorocinnamic acid
• Synonyms: (2E)-3-(2,4-Dichlorophenyl)prop-2-enoic acid; (2E)-3-(2,4-Dichlorophenyl)acrylic acid; trans-2,4-Dichlorocinnamic acid 98%; trans-2,4-Dichlorocinnamic acid; 2,4-dichlorocinnamic acid; (E)-3-(2,4-Dichlorophenyl)acrylic acid; (2E)-3-(2,4-Dichlorophenyl)acrylic acid; 反-2,4-二氯肉桂酸

Database IDs

• CAS Number: 20595-45-3; 1201-99-6
• EC Number: 000-000-0
• MDL Number: MFCD00004373
• Beilstein Number: 1369152
• PubChem SID: 162061906; 24848675
• PubChem CID: 688026

CALCULATED PROPERTIES

• Acid pKa: 3.4179304
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2737572
• LogD (pH = 7.4): -0.054137733
• Log P: 3.3441756
• Molar Refractivity: 52.6695 cm^3
• Polarizability: 20.010048 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233-235 °C(lit.); 233-235°C; 233-235°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: GD8575000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: Cl2C6H3CH=CHCO2H

DETAILS

Sigma Aldrich - 144622

Packaging
10 g in poly bottle