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

• ChemBase ID: 57144
• Molecular Formular: C9H6Cl2O2
• Molecular Mass: 217.04874
• Monoisotopic Mass: 215.97448479
• SMILES: C(=O)(/C=C/c1cc(c(cc1)Cl)Cl)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H6Cl2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
• InChIKey: RRLUFPHCTSFKNR-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dichlorophenyl)prop-2-enoic acid; (2E)-3-(3,4-dichlorophenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(3,4-dichlorophenyl)prop-2-enoic acid; (2E)-3-(3,4-dichlorophenyl)prop-2-enoic acid
• Synonyms: (E)-3-(3,4-Dichlorophenyl)acrylic acid; 3,4-Dichlorocinnamic acid; 3-(3,4-Dichlorophenyl)acrylic acid; 3-(3,4-Dichlorophenyl)prop-2-enoic acid; 3,4-Dichlorocinnamic acid; (2E)-3-(3,4-Dichlorophenyl)acrylic acid; 3,4-二氯苯乙烯酸; 3,4-二氯肉桂酸

Database IDs

• CAS Number: 7312-27-8; 1202-39-7
• EC Number: 214-866-4
• MDL Number: MFCD00004385
• Beilstein Number: 1872129
• PubChem SID: 162061907; 24848679
• PubChem CID: 688027

CALCULATED PROPERTIES

• Acid pKa: 3.4015408
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.258075
• LogD (pH = 7.4): -0.058350146
• Log P: 3.3441756
• Molar Refractivity: 52.6695 cm^3
• Polarizability: 20.032213 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-220 °C(lit.); 218-220°C; 218-220°C

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: IRRITANT; Irritant
• RTECS: UD3333900
• 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+%; 97%
• Linear Formula: Cl2C6H3CH=CHCO2H

DETAILS

Sigma Aldrich - 144703

Packaging
25 g in poly bottle