3-(3-fluoro-4-methylphenyl)propanoic acid

• ChemBase ID: 296834
• Molecular Formular: C10H11FO2
• Molecular Mass: 182.1915432
• Monoisotopic Mass: 182.07430781
• SMILES: Cc1ccc(cc1F)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccc(c(c1)F)C
• InChI: InChI=1S/C10H11FO2/c1-7-2-3-8(6-9(7)11)4-5-10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)
• InChIKey: DYVQAEHNFXNAEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoro-4-methylphenyl)propanoic acid
• IUPAC Traditional name: 3-(3-fluoro-4-methylphenyl)propanoic acid
• Synonyms: 3-(3-Fluoro-4-methylphenyl)propionic acid; 3-(3-氟-4-甲基苯基)丙酸

Database IDs

• CAS Number: 881189-62-4
• MDL Number: MFCD09025364
• PubChem SID: 180682365
• PubChem CID: 46737500

CALCULATED PROPERTIES

• Acid pKa: 4.234069
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4251894
• LogD (pH = 7.4): -0.29830232
• Log P: 2.7116861
• Molar Refractivity: 47.2242 cm^3
• Polarizability: 17.82787 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-97°C

Safety Information

• 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%