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

• ChemBase ID: 98217
• Molecular Formular: C7H6ClF3N2
• Molecular Mass: 210.5841496
• Monoisotopic Mass: 210.01716054
• SMILES: FC(c1c(c(cc(c1)Cl)N)N)(F)F
• Canonical SMILES: Clc1cc(N)c(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C7H6ClF3N2/c8-3-1-4(7(9,10)11)6(13)5(12)2-3/h1-2H,12-13H2
• InChIKey: RIBWEGQTUUVRJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-(trifluoromethyl)benzene-1,2-diamine
• IUPAC Traditional name: 5-chloro-3-(trifluoromethyl)benzene-1,2-diamine
• Synonyms: 5-Chloro-3-(trifluoromethyl)phenylene-1,2-diamine; 5-Chloro-2,3-diaminobenzotrifluoride 97%

Database IDs

• MDL Number: MFCD03094263
• PubChem SID: 162084669
• PubChem CID: 2773498

CALCULATED PROPERTIES

• Acid pKa: 19.984213
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7969816
• LogD (pH = 7.4): 1.7972832
• Log P: 1.7972871
• Molar Refractivity: 46.2373 cm^3
• Polarizability: 15.834674 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant