3-chloro-4-(trifluoromethyl)aniline

• ChemBase ID: 11761
• Molecular Formular: C7H5ClF3N
• Molecular Mass: 195.5695096
• Monoisotopic Mass: 195.00626151
• SMILES: c1(c(cc(cc1)N)Cl)C(F)(F)F
• Canonical SMILES: Nc1ccc(c(c1)Cl)C(F)(F)F
• InChI: InChI=1S/C7H5ClF3N/c8-6-3-4(12)1-2-5(6)7(9,10)11/h1-3H,12H2
• InChIKey: KZAMRRANXJVDCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: 3-chloro-4-(trifluoromethyl)aniline
• Synonyms: 4-Amino-2-chlorobenzotrifluoride; 3-Chloro-4-(trifluoromethyl)aniline; 3-Chloro-4-(trifluoromethyl)aniline; 3-Chloro-4-(trifluoromethyl)aniline; 3-氯-4-(三氟甲基)苯胺

Database IDs

• CAS Number: 445-13-6
• EC Number: 207-152-9
• MDL Number: MFCD00278479
• PubChem SID: 160975068
• PubChem CID: 67962

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6252549
• LogD (pH = 7.4): 2.626201
• Log P: 2.626213
• Molar Refractivity: 41.5369 cm^3
• Polarizability: 14.674274 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 200-202°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant
• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%