2,5-difluorobenzoic acid

• ChemBase ID: 9074
• Molecular Formular: C7H4F2O2
• Molecular Mass: 158.1022664
• Monoisotopic Mass: 158.01793581
• SMILES: c1(ccc(c(c1)C(=O)O)F)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)O)F
• InChI: InChI=1S/C7H4F2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
• InChIKey: LBQMIAVIGLLBGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-difluorobenzoic acid
• IUPAC Traditional name: 2,5-difluorobenzoic acid
• Synonyms: 2,5-Difluorobenzoic acid 98%; 2,5-Difluorobenzoic acid; 2,5-Difluorobenzoic acid; 2,5-二氟苯甲酸

Database IDs

• CAS Number: 2991-28-8
• EC Number: 221-060-6
• MDL Number: MFCD00002410
• Beilstein Number: 973351
• PubChem SID: 24854910; 160972381
• PubChem CID: 76339

CALCULATED PROPERTIES

• Acid pKa: 2.960576
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5821364
• LogD (pH = 7.4): -1.5628558
• Log P: 1.9162326
• Molar Refractivity: 33.747 cm^3
• Polarizability: 12.266295 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-132°C; 131°C; 132-134 °C(lit.); 132-134°C

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: 97%; 98%; 98+%
• Linear Formula: F2C6H3CO2H

DETAILS

Sigma Aldrich - 248029

Packaging
1, 10 g in glass bottle