3,5-difluoro-2-methylbenzoic acid

• ChemBase ID: 296683
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: Cc1c(cc(cc1F)F)C(=O)O
• Canonical SMILES: Fc1cc(F)c(c(c1)C(=O)O)C
• InChI: InChI=1S/C8H6F2O2/c1-4-6(8(11)12)2-5(9)3-7(4)10/h2-3H,1H3,(H,11,12)
• InChIKey: PTGLKDIYYKDEQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-2-methylbenzoic acid
• IUPAC Traditional name: 3,5-difluoro-2-methylbenzoic acid
• Synonyms: 3,5-Difluoro-2-methylbenzoic acid, JRD; 3,5-Difluoro-2-Methylbenzoic acid; 3,5-二氟-2-甲基苯甲酸, JRD

Database IDs

• CAS Number: 1003710-06-2
• MDL Number: MFCD09832334
• PubChem SID: 180682214
• PubChem CID: 20111761

CALCULATED PROPERTIES

• Acid pKa: 3.3385887
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28347975
• LogD (pH = 7.4): -0.9879831
• Log P: 2.429654
• Molar Refractivity: 38.7882 cm^3
• Polarizability: 13.988833 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%