3,4-difluoro-2-methylbenzoic acid

• ChemBase ID: 286727
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: O=C(O)c1ccc(F)c(F)c1C
• Canonical SMILES: OC(=O)c1ccc(c(c1C)F)F
• InChI: InChI=1S/C8H6F2O2/c1-4-5(8(11)12)2-3-6(9)7(4)10/h2-3H,1H3,(H,11,12)
• InChIKey: AGUUCAUQWFAFPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 157652-31-8
• MDL Number: MFCD07777153
• PubChem SID: 180672258
• PubChem CID: 12137678

CALCULATED PROPERTIES

• Acid pKa: 3.8417177
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7677395
• LogD (pH = 7.4): -0.81307214
• Log P: 2.429654
• Molar Refractivity: 38.7882 cm^3
• Polarizability: 13.986563 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-156°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%; 97+%