3-(difluoromethoxy)benzoic acid

• ChemBase ID: 18688
• Molecular Formular: C8H6F2O3
• Molecular Mass: 188.1282464
• Monoisotopic Mass: 188.02850049
• SMILES: C(=O)(c1cc(ccc1)OC(F)F)O
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)O)F
• InChI: InChI=1S/C8H6F2O3/c9-8(10)13-6-3-1-2-5(4-6)7(11)12/h1-4,8H,(H,11,12)
• InChIKey: OKKDGIXOKWOMRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethoxy)benzoic acid
• IUPAC Traditional name: 3-(difluoromethoxy)benzoic acid
• Synonyms: 3-Carboxy-alpha,alpha-difluoroanisole; 3-(Difluoromethoxy)benzoic acid 98%; 3-(Difluoromethoxy)benzoic acid; 3-(Difluoromethoxy)benzoic acid; 3-(二氟甲氧基)苯甲酸

Database IDs

• CAS Number: 4837-19-8
• EC Number: None
• MDL Number: MFCD00236224
• PubChem SID: 160981995
• PubChem CID: 842614

CALCULATED PROPERTIES

• Acid pKa: 3.8214638
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7184479
• LogD (pH = 7.4): -0.8524782
• Log P: 2.3999157
• Molar Refractivity: 39.7863 cm^3
• Polarizability: 14.887284 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105°C; 105-108°C; 106 - 108°C
• Flash Point: >110°C
• Hydrophobicity(logP): 2.47

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 95%; 97%