trichloro(2H3)benzene

• ChemBase ID: 145590
• Molecular Formular: C6H3Cl3
• Molecular Mass: 181.44702
• Monoisotopic Mass: 179.93003314
• SMILES: c1cc(c(cc1Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H
• InChIKey: PBKONEOXTCPAFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloro(^2H₃)benzene
• IUPAC Traditional name: trichloro(^2H₃)benzene
• Synonyms: 1,2,4-Trichlorobenzene-d3; 1,2,4-三氯苯-d3

Database IDs

• CAS Number: 2199-72-6
• MDL Number: MFCD00142381
• PubChem SID: 24872631; 162239795
• PubChem CID: 16213499

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: 16.032986 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 °C(lit.)
• Boiling Point: 214 °C(lit.)
• Density: 1.454 g/mL
• Refractive Index: n20/D 1.571(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2321
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-38-50/53
• Safety Statements: 23-37/39-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H410
• GHS Precautionary statements: P273-P501
• RID/ADR: UN 2321 6.1/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 491063

Packaging
5 g in ampule
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.