2,6-dichloro-3-(trifluoromethyl)aniline

• ChemBase ID: 296972
• Molecular Formular: C7H4Cl2F3N
• Molecular Mass: 230.0145696
• Monoisotopic Mass: 228.96728915
• SMILES: c1cc(c(c(c1C(F)(F)F)Cl)N)Cl
• Canonical SMILES: Clc1ccc(c(c1N)Cl)C(F)(F)F
• InChI: InChI=1S/C7H4Cl2F3N/c8-4-2-1-3(7(10,11)12)5(9)6(4)13/h1-2H,13H2
• InChIKey: NKCROTQPQZXJOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 2,6-dichloro-3-(trifluoromethyl)aniline
• Synonyms: 3-Amino-2,4-dichlorobenzotrifluoride; 2,6-Dichloro-3-(trifluoromethyl)aniline, JRD; 2,6-二氯-3-(三氟甲基)苯氨, JRD

Database IDs

• CAS Number: 6656-72-0
• MDL Number: MFCD11226279
• PubChem SID: 180682503
• PubChem CID: 13470473

CALCULATED PROPERTIES

• Acid pKa: 17.304043
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2302518
• LogD (pH = 7.4): 3.2302575
• Log P: 3.2302577
• Molar Refractivity: 46.3417 cm^3
• Polarizability: 16.68997 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38-50/53
• Safety Statements: 26-36/37-60-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS09
• GHS Hazard statements: H311-H302-H332-H315-H319-H400-H410
• GHS Precautionary statements: P280H-P273-P305+P351+P338-P309-P310-P501A

Product Information

• Purity: 97%