[2-chloro-6-(trifluoromethyl)phenyl]methanamine

• ChemBase ID: 297107
• Molecular Formular: C8H7ClF3N
• Molecular Mass: 209.5960896
• Monoisotopic Mass: 209.02191157
• SMILES: c1cc(c(c(c1)Cl)CN)C(F)(F)F
• Canonical SMILES: NCc1c(Cl)cccc1C(F)(F)F
• InChI: InChI=1S/C8H7ClF3N/c9-7-3-1-2-6(5(7)4-13)8(10,11)12/h1-3H,4,13H2
• InChIKey: FBTFFHJOEQDOLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-6-(trifluoromethyl)phenyl]methanamine
• IUPAC Traditional name: [2-chloro-6-(trifluoromethyl)phenyl]methanamine
• Synonyms: 2-Chloro-6-(trifluoromethyl)benzylamine; 2-氯-6-(三氟甲基)苄胺, JRD

Database IDs

• CAS Number: 239087-06-0
• MDL Number: MFCD06213040
• PubChem SID: 180682638
• PubChem CID: 46737492

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.31138808
• LogD (pH = 7.4): 1.033484
• Log P: 2.5809073
• Molar Refractivity: 45.3099 cm^3
• Polarizability: 16.780128 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4925

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%