dichloro(2H4)benzene

• ChemBase ID: 134974
• Molecular Formular: C6H4Cl2
• Molecular Mass: 147.00196
• Monoisotopic Mass: 145.96900549
• SMILES: c1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cccc(c1)Cl
• InChI: InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H
• InChIKey: ZPQOPVIELGIULI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloro(^2H₄)benzene
• IUPAC Traditional name: dichloro(^2H₄)benzene
• Synonyms: 1,3-Dichlorobenzene-d4; 1,3-二氯苯-d4

Database IDs

• MDL Number: MFCD00190419
• PubChem SID: 162229249; 24874826
• PubChem CID: 12220718

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1813352
• LogD (pH = 7.4): 3.1813352
• Log P: 3.1813352
• Molar Refractivity: 35.6676 cm^3
• Polarizability: 14.074227 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -25--22 °C(lit.)
• Boiling Point: 172-173 °C(lit.)
• Density: 1.323 g/mL at 25 °C
• Mass Shift: M+4

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 150.95 by atom % calculation
• Empirical Formula (Hill Notation): C6D4Cl2

DETAILS

Sigma Aldrich - 617105

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.