2-(2-chloro-4-fluorophenyl)acetic acid

• ChemBase ID: 13796
• Molecular Formular: C8H6ClFO2
• Molecular Mass: 188.5834432
• Monoisotopic Mass: 188.00403533
• SMILES: c1(c(cc(cc1)F)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C8H6ClFO2/c9-7-4-6(10)2-1-5(7)3-8(11)12/h1-2,4H,3H2,(H,11,12)
• InChIKey: CDUSPKFHAVQVRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-fluorophenyl)acetic acid
• IUPAC Traditional name: (2-chloro-4-fluorophenyl)acetic acid
• Synonyms: 2-Chloro-4-fluorophenylacetic acid; 2-Chloro-4-fluorophenylacetic acid 97%; 2-(2-chloro-4-fluorophenyl)acetic acid; 2-Chloro-4-fluorophenylacetic acid; 2-氯-4-氟苯基乙酸

Database IDs

• CAS Number: 177985-32-9
• EC Number: 000-000-0
• MDL Number: MFCD00236028
• PubChem SID: 160977103
• PubChem CID: 2725061

CALCULATED PROPERTIES

• Acid pKa: 3.2662177
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.14287594
• LogD (pH = 7.4): -1.0752988
• Log P: 2.3577406
• Molar Refractivity: 42.3868 cm^3
• Polarizability: 16.217247 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 105°C; 102-105°C; 102-105°C
• Hydrophobicity(logP): 2.27

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: 95%; 97%; 98%