2-[3-(trifluoromethoxy)phenyl]acetic acid

• ChemBase ID: 9157
• Molecular Formular: C9H7F3O3
• Molecular Mass: 220.1452896
• Monoisotopic Mass: 220.03472874
• SMILES: c1cc(cc(c1)CC(=O)O)OC(F)(F)F
• Canonical SMILES: OC(=O)Cc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C9H7F3O3/c10-9(11,12)15-7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
• InChIKey: NFZQVADYFXRRPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethoxy)phenyl]acetic acid
• IUPAC Traditional name: [3-(trifluoromethoxy)phenyl]acetic acid
• Synonyms: 2-[3-(trifluoromethoxy)phenyl]acetic acid; 3-(Trifluoromethoxy)phenylacetic acid 98%; 3-(Trifluoromethoxy)phenylacetic acid; 3-(Trifluoromethoxy)phenylacetic acid; 3-(三氟甲氧基)苯乙酸

Database IDs

• CAS Number: 203302-97-0
• EC Number: 000-000-0
• MDL Number: MFCD00082480
• PubChem SID: 160972464
• PubChem CID: 2777316

CALCULATED PROPERTIES

• Acid pKa: 3.622534
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1684906
• LogD (pH = 7.4): -0.29293698
• Log P: 3.0421057
• Molar Refractivity: 40.4359 cm^3
• Polarizability: 16.630363 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-55°C; 53-55°C
• Flash Point: >110°C
• Hydrophobicity(logP): 2.442

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: 95%; 98%