2,3-difluoro-4-methylbenzoic acid

• ChemBase ID: 8986
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: c1c(c(c(c(c1)C(=O)O)F)F)C
• Canonical SMILES: OC(=O)c1ccc(c(c1F)F)C
• InChI: InChI=1S/C8H6F2O2/c1-4-2-3-5(8(11)12)7(10)6(4)9/h2-3H,1H3,(H,11,12)
• InChIKey: ANVIYYKETYLSRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 261763-37-5
• EC Number: 000-000-0
• MDL Number: MFCD01631643
• PubChem SID: 160972293
• PubChem CID: 2774141

CALCULATED PROPERTIES

• Acid pKa: 3.2386293
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1887261
• LogD (pH = 7.4): -1.0087404
• Log P: 2.429654
• Molar Refractivity: 38.7882 cm^3
• Polarizability: 13.987409 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199-201°C; 199-201°C

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: 97%