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

• ChemBase ID: 34719
• Molecular Formular: C9H7ClO2
• Molecular Mass: 182.60368
• Monoisotopic Mass: 182.01345714
• SMILES: C(=O)(/C=C/c1cc(Cl)ccc1)O
• Canonical SMILES: OC(=O)/C=C/c1cccc(c1)Cl
• InChI: InChI=1S/C9H7ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+
• InChIKey: FFKGOJWPSXRALK-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-chlorophenyl)prop-2-enoic acid; 3-(3-chlorophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3-chlorophenyl)prop-2-enoic acid; 3-(3-chlorophenyl)prop-2-enoic acid
• Synonyms: 3-(3-Chlorophenyl)acrylic acid; m-CHLOROCINNAMIC ACID; trans-3-(3-Chlorophenyl)propenoic acid; 3-Chlorocinnamic acid; (2E)-3-(3-Chlorophenyl)acrylic acid; 3-(3-Chlorophenyl)acrylic acid; 3-(3-Chlorophenyl)prop-2-enoic acid; 3-Chlorocinnamic acid 98%; 3-Chlorocinnamic acid, predominantly trans; 3-CHLOROCINNAMIC ACID; (E)-3-(3-氯苯基)-2-丙烯酸; 3-氯肉桂酸; 3-氯肉桂酸,主体成分为反式

Database IDs

• CAS Number: 1866-38-2; 14473-90-6
• EC Number: 217-478-3
• MDL Number: MFCD00004384
• Beilstein Number: 2207378
• PubChem SID: 24892566; 160998026
• PubChem CID: 735250

CALCULATED PROPERTIES

• Acid pKa: 3.8225117
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.059675
• LogD (pH = 7.4): -0.5117686
• Log P: 2.740131
• Molar Refractivity: 47.8647 cm^3
• Polarizability: 18.076284 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-164 °C(lit.); 161-164°C; 161-164°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• 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: 98%; 98+%
• Linear Formula: ClC6H4CH=CHCO2H

DETAILS

MP Biomedicals - 05208836

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - OR6577

Predominantly trans