2-(3-fluoro-2-methoxyphenyl)acetic acid

• ChemBase ID: 296707
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: COc1c(cccc1F)CC(=O)O
• Canonical SMILES: COc1c(CC(=O)O)cccc1F
• InChI: InChI=1S/C9H9FO3/c1-13-9-6(5-8(11)12)3-2-4-7(9)10/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: IWXZLDFRMHPZRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-2-methoxyphenyl)acetic acid
• IUPAC Traditional name: (3-fluoro-2-methoxyphenyl)acetic acid
• Synonyms: 3-Fluoro-2-methoxyphenylacetic acid; 3-氟-2-甲氧基苯乙酸, JRD

Database IDs

• CAS Number: 1017778-30-1
• MDL Number: MFCD09832307
• PubChem SID: 180682238
• PubChem CID: 46737537

CALCULATED PROPERTIES

• Acid pKa: 3.6255746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27465567
• LogD (pH = 7.4): -1.7379183
• Log P: 1.5960248
• Molar Refractivity: 44.0452 cm^3
• Polarizability: 16.808483 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-89°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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%