3-(2-chloro-6-fluorophenyl)propanoic acid

• ChemBase ID: 297185
• Molecular Formular: C9H8ClFO2
• Molecular Mass: 202.6100232
• Monoisotopic Mass: 202.0196854
• SMILES: c1cc(c(c(c1)Cl)CCC(=O)O)F
• Canonical SMILES: OC(=O)CCc1c(F)cccc1Cl
• InChI: InChI=1S/C9H8ClFO2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-3H,4-5H2,(H,12,13)
• InChIKey: IJIZOJZUZZTIDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-6-fluorophenyl)propanoic acid
• IUPAC Traditional name: 3-(2-chloro-6-fluorophenyl)propanoic acid
• Synonyms: 3-(2-Chloro-6-fluorophenyl)propionic acid

Database IDs

• CAS Number: 88740-77-6
• MDL Number: MFCD06660331
• PubChem SID: 180682716
• PubChem CID: 9149705

CALCULATED PROPERTIES

• Acid pKa: 3.5488536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8576485
• LogD (pH = 7.4): -0.5579026
• Log P: 2.8023093
• Molar Refractivity: 46.9878 cm^3
• Polarizability: 18.028801 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-63°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%