3-chloro-2-fluoro-6-(trifluoromethyl)aniline

• ChemBase ID: 297065
• Molecular Formular: C7H4ClF4N
• Molecular Mass: 213.5599728
• Monoisotopic Mass: 212.99683969
• SMILES: c1cc(c(c(c1C(F)(F)F)N)F)Cl
• Canonical SMILES: Clc1ccc(c(c1F)N)C(F)(F)F
• InChI: InChI=1S/C7H4ClF4N/c8-4-2-1-3(7(10,11)12)6(13)5(4)9/h1-2H,13H2
• InChIKey: ZHDSWEWAMCTWAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-fluoro-6-(trifluoromethyl)aniline
• IUPAC Traditional name: 3-chloro-2-fluoro-6-(trifluoromethyl)aniline
• Synonyms: 2-Amino-4-chloro-3-fluorobenzotrifluoride; 3-Chloro-2-fluoro-6-(trifluoromethyl)aniline, JRD; 3-氯-2-氟-6-(三氟甲基)苯胺, JRD

Database IDs

• MDL Number: MFCD11519381
• PubChem SID: 180682596
• PubChem CID: 57361729

CALCULATED PROPERTIES

• Acid pKa: 15.106138
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7689137
• LogD (pH = 7.4): 2.768915
• Log P: 2.768915
• Molar Refractivity: 41.7533 cm^3
• Polarizability: 14.623998 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-28-36/37
• 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%