2-chloro-3-(trifluoromethyl)aniline

• ChemBase ID: 296323
• Molecular Formular: C7H5ClF3N
• Molecular Mass: 195.5695096
• Monoisotopic Mass: 195.00626151
• SMILES: c1cc(c(c(c1)N)Cl)C(F)(F)F
• Canonical SMILES: Nc1cccc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C7H5ClF3N/c8-6-4(7(9,10)11)2-1-3-5(6)12/h1-3H,12H2
• InChIKey: WLXOMMTWPMQFDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-chloro-3-(trifluoromethyl)aniline
• Synonyms: 3-Amino-2-chlorobenzotrifluoride; 2-Chloro-3-(trifluoromethyl)aniline; 2-氯-3-三氟甲基苯胺

Database IDs

• CAS Number: 62476-58-8
• MDL Number: MFCD04115988
• PubChem SID: 180681854
• PubChem CID: 4984136

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6261022
• LogD (pH = 7.4): 2.6262116
• Log P: 2.626213
• Molar Refractivity: 41.5369 cm^3
• Polarizability: 14.676776 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-28°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%