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

• ChemBase ID: 13791
• Molecular Formular: C8H6ClFO2
• Molecular Mass: 188.5834432
• Monoisotopic Mass: 188.00403533
• SMILES: c1(ccc(c(c1)CC(=O)O)Cl)F
• Canonical SMILES: OC(=O)Cc1cc(F)ccc1Cl
• InChI: InChI=1S/C8H6ClFO2/c9-7-2-1-6(10)3-5(7)4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: VFUKAVLGRHSSPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 177985-33-0
• EC Number: None
• MDL Number: MFCD01016155
• PubChem SID: 160977098
• PubChem CID: 3535430

CALCULATED PROPERTIES

• Acid pKa: 3.2659545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.14262706
• LogD (pH = 7.4): -1.0753511
• Log P: 2.3577406
• Molar Refractivity: 42.3868 cm^3
• Polarizability: 16.210106 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-115°C

Safety Information

• Storage Warning: Corrosive; 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: 97%; 99%