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

• ChemBase ID: 296700
• Molecular Formular: C10H10F2O3
• Molecular Mass: 216.1814064
• Monoisotopic Mass: 216.05980062
• SMILES: c1cc(cc(c1)OC(F)F)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cccc(c1)OC(F)F
• InChI: InChI=1S/C10H10F2O3/c11-10(12)15-8-3-1-2-7(6-8)4-5-9(13)14/h1-3,6,10H,4-5H2,(H,13,14)
• InChIKey: GWTSEGFRVOHJSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11519314
• PubChem SID: 180682231
• PubChem CID: 57368011

CALCULATED PROPERTIES

• Acid pKa: 4.092677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4039167
• LogD (pH = 7.4): -0.27887803
• Log P: 2.8246498
• Molar Refractivity: 48.4387 cm^3
• Polarizability: 18.502495 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

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%