1,3-dichloro-5-isocyanobenzene

• ChemBase ID: 798057
• Molecular Formular: C7H3Cl2N
• Molecular Mass: 172.01142
• Monoisotopic Mass: 170.96425446
• SMILES: c1(cc(cc(c1)[N+]#[C-])Cl)Cl
• Canonical SMILES: Clc1cc([N+]#[C-])cc(c1)Cl
• InChI: InChI=1S/C7H3Cl2N/c1-10-7-3-5(8)2-6(9)4-7/h2-4H
• InChIKey: DCILZQJNNCXZNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-5-isocyanobenzene
• IUPAC Traditional name: 1,3-dichloro-5-isocyanobenzene
• Synonyms: 1,3-Dichloro-5-isocyano-benzene

Database IDs

• CAS Number: 60357-67-7

CALCULATED PROPERTIES

• Acid pKa: 16.608656
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.9076388
• LogD (pH = 7.4): 0.9076388
• Log P: 0.9076388
• Molar Refractivity: 49.549 cm^3
• Polarizability: 15.867169 Å^3
• Polar Surface Area: 4.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%