3,4-dichloro(2,6-2H2)aniline

• ChemBase ID: 167028
• Molecular Formular: C6H5Cl2N
• Molecular Mass: 162.0166
• Monoisotopic Mass: 160.97990453
• SMILES: c1c(c(cc(c1)N)Cl)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
• InChIKey: SDYWXFYBZPNOFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro(2,6-^2H₂)aniline
• IUPAC Traditional name: 3,4-dichloro(2,6-^2H₂)aniline
• Synonyms: 3,4-Dichlorobenzenamine-d2; 3,4-Dichlorophenylamine-d2; 4,5-Dichloroaniline-d2; 4-Amino-1,2-dichlorobenzene-d2; DCA-d2; LY 004892-d2; NSC 247-d2; m,p-Dichloroaniline-d2; 3,4-Dichloroaniline-d2

Database IDs

• CAS Number: 1219803-22-1
• PubChem SID: 162261161
• PubChem CID: 71315958

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3515804
• LogD (pH = 7.4): 2.3523989
• Log P: 2.3524091
• Molar Refractivity: 40.368 cm^3
• Polarizability: 15.259679 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Brown Solid