3-(3-chloro-4-fluorophenyl)propanoic acid

• ChemBase ID: 117976
• Molecular Formular: C9H8ClFO2
• Molecular Mass: 202.6100232
• Monoisotopic Mass: 202.0196854
• SMILES: c1(c(ccc(c1)CCC(=O)O)F)Cl
• Canonical SMILES: OC(=O)CCc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C9H8ClFO2/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)
• InChIKey: XJSXYOSRQKEOSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-4-fluorophenyl)propanoic acid
• IUPAC Traditional name: 3-(3-chloro-4-fluorophenyl)propanoic acid
• Synonyms: 3-(3-Chloro-4-fluorophenyl)propionic acid; 3-(3-Chloro-4-fluorophenyl)propanoic acid

Database IDs

• CAS Number: 881190-93-8
• MDL Number: MFCD04116056
• PubChem SID: 162090841
• PubChem CID: 3503171

CALCULATED PROPERTIES

• Acid pKa: 3.5449157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.85385567
• LogD (pH = 7.4): -0.55916953
• Log P: 2.8023093
• Molar Refractivity: 46.9878 cm^3
• Polarizability: 18.048391 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-59°C
• Partition Coefficient: 2.539

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 95+%; 96%