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

• ChemBase ID: 296759
• Molecular Formular: C10H10F2O2
• Molecular Mass: 200.1820064
• Monoisotopic Mass: 200.064886
• SMILES: Cc1ccc(c(c1F)F)CCC(=O)O
• Canonical SMILES: Cc1ccc(c(c1F)F)CCC(=O)O
• InChI: InChI=1S/C10H10F2O2/c1-6-2-3-7(4-5-8(13)14)10(12)9(6)11/h2-3H,4-5H2,1H3,(H,13,14)
• InChIKey: BZQMQILMVGTKQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-difluoro-4-methylphenyl)propanoic acid
• IUPAC Traditional name: 3-(2,3-difluoro-4-methylphenyl)propanoic acid
• Synonyms: 3-(2,3-Difluoro-4-methylphenyl)propionic acid, JRD; 3-(2,3-二氟-4-甲基苯基)丙酸, JRD

Database IDs

• MDL Number: MFCD09832372
• PubChem SID: 180682290
• PubChem CID: 46737686

CALCULATED PROPERTIES

• Acid pKa: 3.758872
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1124619
• LogD (pH = 7.4): -0.4264002
• Log P: 2.854388
• Molar Refractivity: 47.4406 cm^3
• Polarizability: 17.613743 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• 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%