2,6-difluoro-3-methylbenzoic acid

• ChemBase ID: 8961
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: c1cc(c(c(c1F)C(=O)O)F)C
• Canonical SMILES: OC(=O)c1c(F)ccc(c1F)C
• InChI: InChI=1S/C8H6F2O2/c1-4-2-3-5(9)6(7(4)10)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: QZIVNVIPFGKDQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-3-methylbenzoic acid
• IUPAC Traditional name: 2,6-difluoro-3-methylbenzoic acid
• Synonyms: 2,6-Difluoro-3-methylbenzoic acid; 3-Carboxy-2,4-difluorotoluene; 2,6-Difluoro-m-toluic acid; 2,6-Difluoro-3-methylbenzoic acid; 2,6-二氟-3-甲基苯甲酸

Database IDs

• CAS Number: 32890-88-3
• MDL Number: MFCD01631332
• PubChem SID: 160972268
• PubChem CID: 2774142

CALCULATED PROPERTIES

• Acid pKa: 2.5365298
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.42992225
• LogD (pH = 7.4): -1.0801449
• Log P: 2.429654
• Molar Refractivity: 38.7882 cm^3
• Polarizability: 13.990297 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 142°C; 138-142°C; 138-142°C
• Hydrophobicity(logP): 2.082

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97+%