4-(trifluoromethoxy)benzene-1,2-diamine

• ChemBase ID: 98238
• Molecular Formular: C7H7F3N2O
• Molecular Mass: 192.1384896
• Monoisotopic Mass: 192.05104751
• SMILES: Nc1c(cc(cc1)OC(F)(F)F)N
• Canonical SMILES: Nc1ccc(cc1N)OC(F)(F)F
• InChI: InChI=1S/C7H7F3N2O/c8-7(9,10)13-4-1-2-5(11)6(12)3-4/h1-3H,11-12H2
• InChIKey: PIOKGAUSPFWRMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethoxy)benzene-1,2-diamine
• IUPAC Traditional name: 4-(trifluoromethoxy)benzene-1,2-diamine
• Synonyms: 4-(Trifluoromethoxy)benzene-1,2-diamine; 1,2-Diamino-4-(trifluoromethoxy)benzene; 4-(Trifluoromethoxy)phenylene-1,2-diamine; 4-(Trifluoromethoxy)benzene-1,2-diamine 97%

Database IDs

• CAS Number: 658-89-9
• MDL Number: MFCD03094278
• PubChem SID: 162084690
• PubChem CID: 2773959

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7331538
• LogD (pH = 7.4): 1.7463348
• Log P: 1.7465055
• Molar Refractivity: 38.5291 cm^3
• Polarizability: 14.638659 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-108°C/5mm
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon