(2Z)-3-(4-chloro-2-fluorophenyl)prop-2-enoic acid

• ChemBase ID: 295431
• Molecular Formular: C9H6ClFO2
• Molecular Mass: 200.5941432
• Monoisotopic Mass: 200.00403533
• SMILES: c1cc(c(cc1Cl)F)/C=C\C(=O)O
• Canonical SMILES: OC(=O)/C=C\c1ccc(cc1F)Cl
• InChI: InChI=1S/C9H6ClFO2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2-
• InChIKey: FVLPOWWRHAOKMT-RQOWECAXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-(4-chloro-2-fluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-(4-chloro-2-fluorophenyl)prop-2-enoic acid
• Synonyms: 4-Chloro-2-fluorocinnamic acid; 4-氯-2-氟肉桂酸

Database IDs

• CAS Number: 202982-65-8
• EC Number: 000-000-0
• MDL Number: MFCD00143287
• PubChem SID: 180680962
• PubChem CID: 7567065

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.8912144
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.32221228
• LogD (pH = 7.4): -0.60333407
• Log P: 2.8828328
• Molar Refractivity: 48.0811 cm^3
• Polarizability: 17.840744 Å^3
• Polar Surface Area: 37.3 Å^2

PROPERTIES

Physical Property

• Melting Point: ca 215°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%