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

• ChemBase ID: 100013
• Molecular Formular: C9H6ClFO2
• Molecular Mass: 200.5941432
• Monoisotopic Mass: 200.00403533
• SMILES: Clc1ccc(cc1F)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C9H6ClFO2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)
• InChIKey: MNELKRQRBRYHBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 202982-66-9
• MDL Number: MFCD00143294
• PubChem SID: 162086354
• PubChem CID: 5708403

CALCULATED PROPERTIES

• Acid pKa: 3.364452
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7613064
• LogD (pH = 7.4): -0.5287968
• Log P: 2.8828328
• Molar Refractivity: 48.0811 cm^3
• Polarizability: 17.861952 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241-245°C; 241-245°C

Safety Information

• Storage Warning: Harmful/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: P280G-P305+P351+P338

Product Information

• Purity: 95%