3,4-difluorobenzoic acid

• ChemBase ID: 9075
• Molecular Formular: C7H4F2O2
• Molecular Mass: 158.1022664
• Monoisotopic Mass: 158.01793581
• SMILES: c1c(c(cc(c1)C(=O)O)F)F
• Canonical SMILES: OC(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C7H4F2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
• InChIKey: FPENCTDAQQQKNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluorobenzoic acid
• IUPAC Traditional name: 3,4-fifluorobenzoic acid
• Synonyms: 3,4-Difluorobenzoic acid; 3,4-Difluorobenzoic acid 98%; 3,4-Difluorobenzoic acid; 3,4-二氟苯甲酸

Database IDs

• CAS Number: 455-86-7
• EC Number: 207-249-6
• MDL Number: MFCD00011672
• Beilstein Number: 2085848
• PubChem SID: 160972382; 24856005
• PubChem CID: 99166

CALCULATED PROPERTIES

• Acid pKa: 3.9253192
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3349321
• LogD (pH = 7.4): -1.2840939
• Log P: 1.9162326
• Molar Refractivity: 33.747 cm^3
• Polarizability: 12.262131 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120°C; 120-122 °C(lit.); 121-124°C; 122-124°C; 124 - 128°C
• Hydrophobicity(logP): 2.233

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; 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%; 98%
• Linear Formula: F2C6H3CO2H

DETAILS

Sigma Aldrich - 264318

Packaging
5 g in glass bottle