2-[3-methyl-5-(trifluoromethoxy)phenyl]acetic acid

• ChemBase ID: 96932
• Molecular Formular: C10H9F3O3
• Molecular Mass: 234.1718696
• Monoisotopic Mass: 234.05037881
• SMILES: O=C(Cc1cc(cc(c1)OC(F)(F)F)C)O
• Canonical SMILES: OC(=O)Cc1cc(cc(c1)C)OC(F)(F)F
• InChI: InChI=1S/C10H9F3O3/c1-6-2-7(5-9(14)15)4-8(3-6)16-10(11,12)13/h2-4H,5H2,1H3,(H,14,15)
• InChIKey: VEEJCMLHVUBOPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-methyl-5-(trifluoromethoxy)phenyl]acetic acid
• IUPAC Traditional name: [3-methyl-5-(trifluoromethoxy)phenyl]acetic acid
• Synonyms: 3-Methyl-5-(trifluoromethoxy)phenylacetic acid; 3-Methyl-5-(trifluoromethoxy)phenylacetic acid; 3-甲基-5-(三氟甲氧基)苯乙酸, JRD

Database IDs

• MDL Number: MFCD08741405
• PubChem SID: 162083576
• PubChem CID: 26985619

CALCULATED PROPERTIES

• Acid pKa: 3.8121052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8650223
• LogD (pH = 7.4): 0.2987455
• Log P: 3.555527
• Molar Refractivity: 45.4771 cm^3
• Polarizability: 18.343391 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 52-56°C

Safety Information

• 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%