2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 7141
• Molecular Formular: C9H5ClF4O2
• Molecular Mass: 256.5814128
• Monoisotopic Mass: 255.99141996
• SMILES: c1(cc(c(c(c1)CC(=O)O)F)Cl)C(F)(F)F
• Canonical SMILES: OC(=O)Cc1cc(cc(c1F)Cl)C(F)(F)F
• InChI: InChI=1S/C9H5ClF4O2/c10-6-3-5(9(12,13)14)1-4(8(6)11)2-7(15)16/h1,3H,2H2,(H,15,16)
• InChIKey: ORXABTQTILJYQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]acetic acid
• Synonyms: 3-Chloro-2-fluoro-5-(trifluoromethyl)phenylacetic acid; 3-Chloro-2-fluoro-5-(trifluoromethyl)phenylacetic acid; 3-Chloro-2-fluoro-5-(trifluoromethyl)-phenylacetic acid; 3-氯-2-氟-5-(三氟甲基)苯乙酸

Database IDs

• CAS Number: 261763-13-7
• MDL Number: MFCD01631516
• PubChem SID: 160970448
• PubChem CID: 2773772

CALCULATED PROPERTIES

• Acid pKa: 2.8858876
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6702287
• LogD (pH = 7.4): -0.25108045
• Log P: 3.2355893
• Molar Refractivity: 48.3605 cm^3
• Polarizability: 17.794203 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-136°C

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: 97%