3-[4-(difluoromethoxy)phenyl]propanoic acid

• ChemBase ID: 254731
• Molecular Formular: C10H10F2O3
• Molecular Mass: 216.1814064
• Monoisotopic Mass: 216.05980062
• SMILES: C(Oc1ccc(CCC(=O)O)cc1)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)CCC(=O)O)F
• InChI: InChI=1S/C10H10F2O3/c11-10(12)15-8-4-1-7(2-5-8)3-6-9(13)14/h1-2,4-5,10H,3,6H2,(H,13,14)
• InChIKey: FOBBJWXKCGHQLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(difluoromethoxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-[4-(difluoromethoxy)phenyl]propanoic acid
• Synonyms: 3-[4-(difluoromethoxy)phenyl]propanoic acid; 3-[4-(Difluoromethoxy)phenyl]propionic acid, JRD; 3-[4-(二氟甲氧基)苯基]丙酸, JRD

Database IDs

• MDL Number: MFCD09863355
• PubChem SID: 164310641
• PubChem CID: 28372813

CALCULATED PROPERTIES

• Acid pKa: 4.0924306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4036813
• LogD (pH = 7.4): -0.27903202
• Log P: 2.8246498
• Molar Refractivity: 48.4387 cm^3
• Polarizability: 18.502476 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.268

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: P280G-P305+P351+P338

Product Information

• Purity: 95%; 97%