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

• ChemBase ID: 296733
• Molecular Formular: C7H4Cl2F3N
• Molecular Mass: 230.0145696
• Monoisotopic Mass: 228.96728915
• SMILES: c1cc(c(c(c1C(F)(F)F)N)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1Cl)N)C(F)(F)F
• InChI: InChI=1S/C7H4Cl2F3N/c8-4-2-1-3(7(10,11)12)6(13)5(4)9/h1-2H,13H2
• InChIKey: NESDKBLXQJESKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1017777-92-2
• MDL Number: MFCD09832277
• PubChem SID: 180682264
• PubChem CID: 21257594

CALCULATED PROPERTIES

• Acid pKa: 16.801998
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2302547
• LogD (pH = 7.4): 3.2302577
• Log P: 3.2302577
• Molar Refractivity: 46.3417 cm^3
• Polarizability: 16.700869 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-45°C

Safety Information

• European Hazard Symbols: Nature polluting (N); X
• UN Number: UN3077
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 20/21/22-36/38-50/53
• Safety Statements: 26-36/37-60-61
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS09
• GHS Hazard statements: H400-H410-H302-H312-H332-H315-H319
• GHS Precautionary statements: P280H-P273-P305+P351+P338-P501A

Product Information

• Purity: 97%