trichloro(2H3)benzene

• ChemBase ID: 138147
• Molecular Formular: C6H3Cl3
• Molecular Mass: 181.44702
• Monoisotopic Mass: 179.93003314
• SMILES: c1c(cc(cc1Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H
• InChIKey: XKEFYDZQGKAQCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloro(^2H₃)benzene
• IUPAC Traditional name: trichloro(^2H₃)benzene
• Synonyms: 1,3,5-Trichlorobenzene-d3; 1,3,5-三氯苯-d3

Database IDs

• CAS Number: 1198-60-3
• MDL Number: MFCD00075391
• PubChem SID: 162232405; 24861504
• PubChem CID: 12277324

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.78538
• LogD (pH = 7.4): 3.78538
• Log P: 3.78538
• Molar Refractivity: 40.4724 cm^3
• Polarizability: 16.001808 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60 °C(lit.)
• Boiling Point: 208 °C(lit.)
• Flash Point: 127 °C; 260 °F
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-52/53
• Safety Statements: 26-37/39-61

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 184.41 by atom % calculation
• Empirical Formula (Hill Notation): C6D3Cl3

DETAILS

Sigma Aldrich - 347477

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.