2-(2,3-difluoro-4-methylphenyl)acetic acid

• ChemBase ID: 8991
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: c1c(c(c(c(c1)CC(=O)O)F)F)C
• Canonical SMILES: OC(=O)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C9H8F2O2/c1-5-2-3-6(4-7(12)13)9(11)8(5)10/h2-3H,4H2,1H3,(H,12,13)
• InChIKey: XYMLKJRXFGXFCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-difluoro-4-methylphenyl)acetic acid
• IUPAC Traditional name: (2,3-difluoro-4-methylphenyl)acetic acid
• Synonyms: 2,3-Difluoro-4-methylphenylacetic acid; 2,3-Difluoro-4-methylphenylacetic acid; 2,3-二氟-4-甲基苯乙酸

Database IDs

• CAS Number: 261763-47-7
• EC Number: None
• MDL Number: MFCD01631649
• PubChem SID: 160972298
• PubChem CID: 2774153

CALCULATED PROPERTIES

• Acid pKa: 3.4961214
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41441625
• LogD (pH = 7.4): -0.9667207
• Log P: 2.4098194
• Molar Refractivity: 42.8396 cm^3
• Polarizability: 15.806684 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

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%