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

• ChemBase ID: 7585
• Molecular Formular: C9H6ClF3O2
• Molecular Mass: 238.5909496
• Monoisotopic Mass: 238.00084177
• SMILES: c1(ccc(c(c1)CC(=O)O)Cl)C(F)(F)F
• Canonical SMILES: OC(=O)Cc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C9H6ClF3O2/c10-7-2-1-6(9(11,12)13)3-5(7)4-8(14)15/h1-3H,4H2,(H,14,15)
• InChIKey: PDKWZFJSOMUXLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22893-39-6
• MDL Number: MFCD01631471
• Beilstein Number: 2053702
• PubChem SID: 160970892
• PubChem CID: 2778119

CALCULATED PROPERTIES

• Acid pKa: 3.327645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.93629843
• LogD (pH = 7.4): -0.32720998
• Log P: 3.0928872
• Molar Refractivity: 48.1441 cm^3
• Polarizability: 17.835115 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114°C; 112-114°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%