4-(difluoromethoxy)benzoic acid

• ChemBase ID: 9616
• Molecular Formular: C8H6F2O3
• Molecular Mass: 188.1282464
• Monoisotopic Mass: 188.02850049
• SMILES: C(=O)(c1ccc(OC(F)F)cc1)O
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)O)F
• InChI: InChI=1S/C8H6F2O3/c9-8(10)13-6-3-1-5(2-4-6)7(11)12/h1-4,8H,(H,11,12)
• InChIKey: BSNNYLYELGBSBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)benzoic acid
• IUPAC Traditional name: 4-(difluoromethoxy)benzoic acid
• Synonyms: 4-(Difluoromethoxy)benzoic acid 98%; 4-(Difluoromethoxy)benzoic acid; 4-(Difluoromethoxy)benzoic acid; 4-(二氟甲氧基)苯甲酸

Database IDs

• CAS Number: 4837-20-1
• EC Number: 000-000-0
• MDL Number: MFCD00221454
• Beilstein Number: 2615223
• PubChem SID: 160972923; 24870637
• PubChem CID: 737360

CALCULATED PROPERTIES

• Acid pKa: 4.2799106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1565456
• LogD (pH = 7.4): -0.5776123
• Log P: 2.3999157
• Molar Refractivity: 39.7863 cm^3
• Polarizability: 14.8868885 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-167°C; 165-171°C; 168-171°C; 169-171 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 98+%
• Linear Formula: F2CHOC6H4CO2H

DETAILS

Sigma Aldrich - 470104

Packaging
1, 5 g in glass bottle