3-(4-chlorophenyl)prop-2-enoic acid

• ChemBase ID: 8499
• Molecular Formular: C9H7ClO2
• Molecular Mass: 182.60368
• Monoisotopic Mass: 182.01345714
• SMILES: Clc1ccc(cc1)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+
• InChIKey: GXLIFJYFGMHYDY-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)prop-2-enoic acid; (2E)-3-(4-chlorophenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)prop-2-enoic acid; 4-chlorocinnamic acid
• Synonyms: (2E)-3-(4-Chlorophenyl)prop-2-enoic acid; (2E)-3-(4-Chlorophenyl)acrylic acid; trans-4-Chlorocinnamic acid 98%; trans-3-(4-Chlorophenyl)propenoic acid; 4-Chlorocinnamic acid; (2E)-3-(4-Chlorophenyl)-2-propenoic Acid; NSC 52172; trans-4-Chlorocinnamic Acid; 3-(4-Chlorophenyl)acrylic acid; 4-Chlorocinnamic acid, predominantly trans; P-CHLOROCINNAMIC ACID; 4-Chlorocinnamic acid; 对氯肉桂酸; 4-氯肉桂酸; 4-氯肉桂酸,主体成分为反式

Database IDs

• CAS Number: 940-62-5; 1615-02-7
• EC Number: 216-564-8
• MDL Number: MFCD00004396
• Beilstein Number: 2044025; 1365308
• PubChem SID: 160971806; 24892589
• PubChem CID: 637797

CALCULATED PROPERTIES

• Acid pKa: 3.819341
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0566134
• LogD (pH = 7.4): -0.51326257
• Log P: 2.740131
• Molar Refractivity: 47.8647 cm^3
• Polarizability: 18.07477 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 248-250 °C(lit.); 248-250°C; 248-253°C; 249-251°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant
• RTECS: GD8490000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: ClC6H4CH=CHCO2H

DETAILS

MP Biomedicals - 05205663

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C31600

Packaging
25 g in poly bottle