2-chloro-3,5-bis(trifluoromethyl)aniline

• ChemBase ID: 94897
• Molecular Formular: C8H4ClF6N
• Molecular Mass: 263.5674792
• Monoisotopic Mass: 262.99364613
• SMILES: Nc1c(c(cc(c1)C(F)(F)F)C(F)(F)F)Cl
• Canonical SMILES: Nc1cc(cc(c1Cl)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H4ClF6N/c9-6-4(8(13,14)15)1-3(2-5(6)16)7(10,11)12/h1-2H,16H2
• InChIKey: JKUFETFGEJPHEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3,5-bis(trifluoromethyl)aniline
• IUPAC Traditional name: 2-chloro-3,5-bis(trifluoromethyl)aniline
• Synonyms: 2-Chloro-3,5-bis(trifluoromethyl)aniline 98%; 2-Chloro-3,5-bis(trifluoromethyl)aniline

Database IDs

• CAS Number: 201593-90-0
• MDL Number: MFCD04038716
• PubChem SID: 162081551
• PubChem CID: 2757429

CALCULATED PROPERTIES

• Acid pKa: 19.668697
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5040429
• LogD (pH = 7.4): 3.5040612
• Log P: 3.5040615
• Molar Refractivity: 47.5106 cm^3
• Polarizability: 16.39696 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%