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

• ChemBase ID: 288144
• Molecular Formular: C9H8ClFO2
• Molecular Mass: 202.6100232
• Monoisotopic Mass: 202.0196854
• SMILES: O=C(O)CCc1ccc(Cl)c(F)c1
• Canonical SMILES: OC(=O)CCc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C9H8ClFO2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)
• InChIKey: GDXMVKNNJGWZFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 881189-65-7
• MDL Number: MFCD04116058
• PubChem SID: 180673675
• PubChem CID: 4680108

CALCULATED PROPERTIES

• Acid pKa: 3.544991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.85392827
• LogD (pH = 7.4): -0.55914533
• Log P: 2.8023093
• Molar Refractivity: 46.9878 cm^3
• Polarizability: 18.048035 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-84°C

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: 96%; 97%