2-(3-chloro-5-fluorophenyl)acetic acid

• ChemBase ID: 68649
• Molecular Formular: C8H6ClFO2
• Molecular Mass: 188.5834432
• Monoisotopic Mass: 188.00403533
• SMILES: C(=O)(Cc1cc(cc(c1)Cl)F)O
• Canonical SMILES: OC(=O)Cc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C8H6ClFO2/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4H,3H2,(H,11,12)
• InChIKey: GFLQMGYDUPLXHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-5-fluorophenyl)acetic acid
• IUPAC Traditional name: (3-chloro-5-fluorophenyl)acetic acid
• Synonyms: 5-Chloro-3-fluorophenylacetic acid; 3-Chloro-5-fluorophenylacetic acid; 2-(3-Chloro-5-fluorophenyl)acetic acid; 3-Chloro-5-fluorophenylacetic acid; 3-氯-5-氟苯乙酸

Database IDs

• CAS Number: 202001-00-1
• EC Number: None
• MDL Number: MFCD03788475
• PubChem SID: 162034379
• PubChem CID: 2734837

CALCULATED PROPERTIES

• Acid pKa: 3.2673395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1439372
• LogD (pH = 7.4): -1.0750753
• Log P: 2.3577406
• Molar Refractivity: 42.3868 cm^3
• Polarizability: 16.214174 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-85°C; 82-85°C

Safety Information

• Storage Warning: Harmful/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%