2,6-dichloro-N-phenylaniline

• ChemBase ID: 137982
• Molecular Formular: C12H9Cl2N
• Molecular Mass: 238.11256
• Monoisotopic Mass: 237.01120465
• SMILES: c1ccc(cc1)Nc1c(cccc1Cl)Cl
• Canonical SMILES: Clc1cccc(c1Nc1ccccc1)Cl
• InChI: InChI=1S/C12H9Cl2N/c13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h1-8,15H
• InChIKey: HDUUZPLYVVQTKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N-phenylaniline
• IUPAC Traditional name: 2,6-dichloro-N-phenylaniline
• Synonyms: 2,6-Dichloro-N-phenylaniline; N-Phenyl-2,6-dichloroaniline; 2,6-Dichlorodiphenylamine; N-苯基-2,6-二氯苯胺; 2,6-二氯二苯胺

Database IDs

• CAS Number: 15307-93-4
• EC Number: 239-349-0
• MDL Number: MFCD00269648
• PubChem SID: 162232241; 24878156
• PubChem CID: 84867

CALCULATED PROPERTIES

• Acid pKa: 17.25869
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.6212606
• LogD (pH = 7.4): 4.621261
• Log P: 4.621261
• Molar Refractivity: 64.1538 cm^3
• Polarizability: 24.799 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-53 °C(lit.)
• Flash Point: 110 °C; 230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Linear Formula: Cl2C6H3NHC6H5