1,2,3-trichlorobenzene

• ChemBase ID: 150120
• Molecular Formular: C6H3Cl3
• Molecular Mass: 181.44702
• Monoisotopic Mass: 179.93003314
• SMILES: c1cc(c(c(c1)Cl)Cl)Cl
• Canonical SMILES: Clc1c(Cl)cccc1Cl
• InChI: InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H
• InChIKey: RELMFMZEBKVZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trichlorobenzene
• IUPAC Traditional name: 1,2,3-trichlorobenzene
• Synonyms: 1,2,3-Trichlorobenzene; 1,2,3-Trichlorobenzene; 1,2,3-三氯苯

Database IDs

• CAS Number: 87-61-6
• EC Number: 201-757-1
• MDL Number: MFCD00000537
• Beilstein Number: 956882
• Merck Index: 149630
• PubChem SID: 24867740; 24862748; 24900281; 162244282
• PubChem CID: 6895

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: 16.072462 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-53 °C(lit.); 53-55°C
• Boiling Point: 218-219 °C(lit.); 218-219°C
• Flash Point: 126°C(258°F); 127 °C; 260.6 °F
• Auto Ignition Point: 1059 °F
• Density: 1.690
• Vapor Pressure: 0.07 mmHg ( 25 °C)
• Vapor Density: 6.25 (vs air)
• Hydrophobicity(logP): 4.041

Safety Information

• RTECS: DC2095000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3077; UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 22-36/37/38-51/53; 22-51/53
• Safety Statements: 26-61; 36-57
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Warning
• Explode Limits: 6.6 %
• GHS Hazard statements: H301-H411-H401; H302-H315-H319-H335-H411
• GHS Precautionary statements: P261-P273-P305 + P351 + P338; P273-P264-P301+P310-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95%; 95+%; 99%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C6H3Cl3

DETAILS

Sigma Aldrich - T54402

Packaging
100, 500 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 36742

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH