2-(4-chloro-2,6-difluorophenyl)acetic acid

• ChemBase ID: 100090
• Molecular Formular: C8H5ClF2O2
• Molecular Mass: 206.5739064
• Monoisotopic Mass: 205.99461352
• SMILES: Fc1c(c(cc(c1)Cl)F)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(F)cc(cc1F)Cl
• InChI: InChI=1S/C8H5ClF2O2/c9-4-1-6(10)5(3-8(12)13)7(11)2-4/h1-2H,3H2,(H,12,13)
• InChIKey: LITZKYPXFPYSOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2,6-difluorophenyl)acetic acid
• IUPAC Traditional name: (4-chloro-2,6-difluorophenyl)acetic acid
• Synonyms: 4-Chloro-2,6-difluorophenylacetic acid; 4-Chloro-2,6-difluorophenylacetic acid; (4-Chloro-2,6-difluoro-phenyl)-acetic acid; 4-氯-2,6-二氟苯乙酸

Database IDs

• CAS Number: 537033-55-9
• MDL Number: MFCD03094467
• PubChem SID: 162086276
• PubChem CID: 2773570

CALCULATED PROPERTIES

• Acid pKa: 2.8794222
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.07066247
• LogD (pH = 7.4): -0.98682964
• Log P: 2.5004427
• Molar Refractivity: 42.6032 cm^3
• Polarizability: 16.077143 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-139°C

Safety Information

• Storage Warning: Irritant
• 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%