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

• ChemBase ID: 100012
• Molecular Formular: C9H6ClFO2
• Molecular Mass: 200.5941432
• Monoisotopic Mass: 200.00403533
• SMILES: Clc1cc(ccc1/C=C/C(=O)O)F
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1Cl)F
• InChI: InChI=1S/C9H6ClFO2/c10-8-5-7(11)3-1-6(8)2-4-9(12)13/h1-5H,(H,12,13)
• InChIKey: RJCWBTRMWGOREZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-4-fluorophenyl)prop-2-enoic acid; (2E)-3-(2-chloro-4-fluorophenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2-chloro-4-fluorophenyl)prop-2-enoic acid; (2E)-3-(2-chloro-4-fluorophenyl)prop-2-enoic acid
• Synonyms: 3-(2-Chloro-4-fluorophenyl)prop-2-enoic acid; 3-(2-Chloro-4-fluorophenyl)acrylic acid; 2-Chloro-4-fluorocinnamic acid 98%; 2-Chloro-4-fluorocinnamic acid; 2-Chloro-4-fluorocinnamic acid; 2-氯-4-氟肉桂酸

Database IDs

• CAS Number: 133220-86-7
• MDL Number: MFCD00236027
• PubChem SID: 162086325
• PubChem CID: 6257297

CALCULATED PROPERTIES

• Acid pKa: 3.3762064
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.77252406
• LogD (pH = 7.4): -0.5259748
• Log P: 2.8828328
• Molar Refractivity: 48.0811 cm^3
• Polarizability: 17.846575 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245-249°C; 247-249°C

Safety Information

• Storage Warning: Irritant
• 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: 97%; 98%