3-(2-chlorophenyl)prop-2-enoic acid

• ChemBase ID: 8498
• Molecular Formular: C9H7ClO2
• Molecular Mass: 182.60368
• Monoisotopic Mass: 182.01345714
• SMILES: Clc1c(cccc1)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C9H7ClO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)/b6-5+
• InChIKey: KJRRTHHNKJBVBO-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)prop-2-enoic acid; (2E)-3-(2-chlorophenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2-chlorophenyl)prop-2-enoic acid; (2E)-3-(2-chlorophenyl)prop-2-enoic acid; 2-chlorocinnamic acid
• Synonyms: 3-(2-Chlorophenyl)acrylic acid; 3-(2-Chlorophenyl)prop-2-enoic acid; 2-Chlorocinnamic acid; o-CHLOROCINNAMIC ACID; 2-Chlorocinnamic acid, predominantly trans; 3-(2-chlorophenyl)acrylic acid; 2-氯肉桂酸, 反式构型为主

Database IDs

• CAS Number: 3752-25-8
• EC Number: 223-154-2
• MDL Number: MFCD00004372
• Beilstein Number: 1365198
• PubChem SID: 160971805
• PubChem CID: 700642

CALCULATED PROPERTIES

• Acid pKa: 3.8375113
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.074156
• LogD (pH = 7.4): -0.5046224
• Log P: 2.740131
• Molar Refractivity: 47.8647 cm^3
• Polarizability: 18.081808 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C; 208-210°C; 209-212°C
• Hydrophobicity(logP): 2.952

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: GD8450000
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 99%

DETAILS

MP Biomedicals - 05207649

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - OR0066

Predominantly trans