2-(2-chloro-6-fluorophenyl)acetic acid

• ChemBase ID: 7669
• Molecular Formular: C8H6ClFO2
• Molecular Mass: 188.5834432
• Monoisotopic Mass: 188.00403533
• SMILES: c1(c(cccc1F)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C8H6ClFO2/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: GUAIAAXDEJZRBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)acetic acid
• IUPAC Traditional name: (2-chloro-6-fluorophenyl)acetic acid
• Synonyms: 2-Chloro-6-fluoro-benzeneacetic Acid; 2-Chloro-6-fluorophenylacetic acid; 2-(2-chloro-6-fluorophenyl)acetic acid; 2-Chloro-6-fluorophenylacetic acid; 2-Chloro-6-fluorophenylacetic acid 98%; 2-氯-6-氟苯基乙酸

Database IDs

• CAS Number: 37777-76-7
• EC Number: 253-661-4
• MDL Number: MFCD00004319
• Beilstein Number: 4401142
• PubChem SID: 160970976
• PubChem CID: 123464

CALCULATED PROPERTIES

• Acid pKa: 3.2652612
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.14197122
• LogD (pH = 7.4): -1.075489
• Log P: 2.3577406
• Molar Refractivity: 42.3868 cm^3
• Polarizability: 16.217161 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-White to Pale Yellow Crystalline Solid
• Melting Point: 120-123°C; 120-123°C; 120-124°C; 121 - 123°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: P280G-P305+P351+P338

Product Information

• Purity: 95%; 97%; 98%