3-(trifluoromethyl)benzene-1,2-diamine

• ChemBase ID: 98300
• Molecular Formular: C7H7F3N2
• Molecular Mass: 176.1390896
• Monoisotopic Mass: 176.05613289
• SMILES: FC(c1c(c(ccc1)N)N)(F)F
• Canonical SMILES: Nc1cccc(c1N)C(F)(F)F
• InChI: InChI=1S/C7H7F3N2/c8-7(9,10)4-2-1-3-5(11)6(4)12/h1-3H,11-12H2
• InChIKey: PQFRTJPVZSPBFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)benzene-1,2-diamine
• IUPAC Traditional name: 3-(trifluoromethyl)benzene-1,2-diamine
• Synonyms: 3-(Trifluoromethyl)benzene-1,2-diamine; 2,3-Diaminobenzotrifluoride 97%

Database IDs

• CAS Number: 360-60-1
• MDL Number: MFCD08532495
• PubChem SID: 162084746
• PubChem CID: 436759

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1910894
• LogD (pH = 7.4): 1.1932153
• Log P: 1.1932424
• Molar Refractivity: 41.4325 cm^3
• Polarizability: 13.841138 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-48°C

Safety Information

• Storage Warning: Irritant/Store under Argon