1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine

• ChemBase ID: 96757
• Molecular Formular: C8H9F3N2
• Molecular Mass: 190.1656696
• Monoisotopic Mass: 190.07178296
• SMILES: N(c1c(cc(cc1)C(F)(F)F)N)C
• Canonical SMILES: CNc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C8H9F3N2/c1-13-7-3-2-5(4-6(7)12)8(9,10)11/h2-4,13H,12H2,1H3
• InChIKey: KWYSQBACVABOFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
• Synonyms: 3,4-Diamino-N4-methylbenzotrifluoride; N1-Methyl-4-(trifluoromethyl)benzene-1,2-diamine; N~1~-methyl-4-(trifluoromethyl)benzene-1,2-diamine

Database IDs

• CAS Number: 35203-49-7
• MDL Number: MFCD01571385
• PubChem SID: 162083406
• PubChem CID: 715666

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4370995
• LogD (pH = 7.4): 1.4941679
• Log P: 1.4949465
• Molar Refractivity: 46.9259 cm^3
• Polarizability: 15.62937 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-55°C

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 97%