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

• ChemBase ID: 295879
• Molecular Formular: C8H8F3NO
• Molecular Mass: 191.1504296
• Monoisotopic Mass: 191.05579854
• SMILES: C(c1cc(ccc1CO)N)(F)(F)F
• Canonical SMILES: OCc1ccc(cc1C(F)(F)F)N
• InChI: InChI=1S/C8H8F3NO/c9-8(10,11)7-3-6(12)2-1-5(7)4-13/h1-3,13H,4,12H2
• InChIKey: RGYALELXDXYCKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-amino-2-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [4-amino-2-(trifluoromethyl)phenyl]methanol
• Synonyms: 5-Amino-2-methoxybenzotrifluoride; 3-Trifluoromethyl-p-anisidine; 4-Methoxy-3-(trifluoromethyl)aniline; 5-氨基-2-甲氧基三氟甲苯

Database IDs

• CAS Number: 393-15-7
• EC Number: 000-000-0
• MDL Number: MFCD00043460
• Beilstein Number: 2723972
• PubChem SID: 180681410
• PubChem CID: 59134957

CALCULATED PROPERTIES

• Acid pKa: 14.893724
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2529057
• LogD (pH = 7.4): 1.2547945
• Log P: 1.2548186
• Molar Refractivity: 43.548 cm^3
• Polarizability: 15.169782 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-61°C
• Boiling Point: 112°C/18mm

Safety Information

• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• 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: 98+%