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

• ChemBase ID: 296173
• Molecular Formular: C9H8F2O3
• Molecular Mass: 202.1548264
• Monoisotopic Mass: 202.04415056
• SMILES: COc1ccc(c(c1F)F)CC(=O)O
• Canonical SMILES: COc1ccc(c(c1F)F)CC(=O)O
• InChI: InChI=1S/C9H8F2O3/c1-14-6-3-2-5(4-7(12)13)8(10)9(6)11/h2-3H,4H2,1H3,(H,12,13)
• InChIKey: BURJSULJPCCRLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-difluoro-4-methoxyphenyl)acetic acid
• IUPAC Traditional name: (2,3-difluoro-4-methoxyphenyl)acetic acid
• Synonyms: 2,3-Difluoro-4-methoxyphenylacetic acid; 2,3-二氟-4-甲氧基苯乙酸

Database IDs

• MDL Number: MFCD06660319
• PubChem SID: 180681704
• PubChem CID: 17750812

CALCULATED PROPERTIES

• Acid pKa: 3.244547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49661687
• LogD (pH = 7.4): -1.698542
• Log P: 1.7387267
• Molar Refractivity: 44.2616 cm^3
• Polarizability: 16.639416 Å^3
• Polar Surface Area: 46.53 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%