2,4-difluorobenzoic acid

• ChemBase ID: 9073
• Molecular Formular: C7H4F2O2
• Molecular Mass: 158.1022664
• Monoisotopic Mass: 158.01793581
• SMILES: c1c(cc(c(c1)C(=O)O)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C7H4F2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
• InChIKey: NJYBIFYEWYWYAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluorobenzoic acid
• IUPAC Traditional name: 2,4-difluorobenzoic acid
• Synonyms: 2,4-Difluorobenzoic acid; 2,4-Difluorobenzoic acid 98+%; 2,4-Difluorobenzoic acid; 2,4-Difluoro-benzoic Acid; NSC 10312; 2,4-二氟苯甲酸

Database IDs

• CAS Number: 1583-58-0
• EC Number: 216-430-9
• MDL Number: MFCD00011670
• Beilstein Number: 973355
• PubChem SID: 24856003; 160972380
• PubChem CID: 74102

CALCULATED PROPERTIES

• Acid pKa: 3.4600422
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.113822244
• LogD (pH = 7.4): -1.4707057
• Log P: 1.9162326
• Molar Refractivity: 33.747 cm^3
• Polarizability: 12.265227 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Light Pink Solid
• Melting Point: 184-190°C; 185-187°C (dec.); 186-190°C; 188-190 °C(lit.); 188-190°C

Safety Information

• Storage Condition: Refrigerator
• 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: 98%
• Linear Formula: F2C6H3CO2H

DETAILS

Sigma Aldrich - 264296

Packaging
25 g in poly bottle
5 g in glass bottle