3,5-difluorobenzoic acid

• ChemBase ID: 9071
• Molecular Formular: C7H4F2O2
• Molecular Mass: 158.1022664
• Monoisotopic Mass: 158.01793581
• SMILES: c1(cc(cc(c1)C(=O)O)F)F
• Canonical SMILES: OC(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C7H4F2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
• InChIKey: GONAVIHGXFBTOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluorobenzoic acid
• IUPAC Traditional name: 3,5-difluorobenzoic acid
• Synonyms: 3,5-Difluorobenzoic acid; 3,5-Difluorobenzoic acid 98%; 3,5-Difluorobenzoic acid; 3,5-二氟苯甲酸

Database IDs

• CAS Number: 455-40-3
• MDL Number: MFCD00010323
• Beilstein Number: 1940680
• PubChem SID: 160972378; 24857434
• PubChem CID: 101265

CALCULATED PROPERTIES

• Acid pKa: 3.4395456
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.13347962
• LogD (pH = 7.4): -1.4763427
• Log P: 1.9162326
• Molar Refractivity: 33.747 cm^3
• Polarizability: 12.264703 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-123°C; 119-123°C; 121 - 123°C; 121-123 °C(lit.); 121-123°C
• Hydrophobicity(logP): 2.303

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: F2C6H3CO2H

DETAILS

Sigma Aldrich - 290181

Packaging
5, 25 g in glass bottle