[4-amino-2-methyl-6-(trifluoromethyl)phenyl]methanol

• ChemBase ID: 294975
• Molecular Formular: C9H10F3NO
• Molecular Mass: 205.1770096
• Monoisotopic Mass: 205.07144861
• SMILES: Cc1cc(cc(c1CO)C(F)(F)F)N
• Canonical SMILES: OCc1c(C)cc(cc1C(F)(F)F)N
• InChI: InChI=1S/C9H10F3NO/c1-5-2-6(13)3-8(7(5)4-14)9(10,11)12/h2-3,14H,4,13H2,1H3
• InChIKey: RNVVIGKESWRBPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-amino-2-methyl-6-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [4-amino-2-methyl-6-(trifluoromethyl)phenyl]methanol
• Synonyms: 4-Methoxy-3-methyl-5-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD22682815
• PubChem SID: 180680506
• PubChem CID: 73994961

CALCULATED PROPERTIES

• Acid pKa: 14.912577
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7646346
• LogD (pH = 7.4): 1.7681943
• Log P: 1.76824
• Molar Refractivity: 48.5892 cm^3
• Polarizability: 16.89318 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-23-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%