hexachlorobenzene

• ChemBase ID: 80336
• Molecular Formular: C6Cl6
• Molecular Mass: 284.7822
• Monoisotopic Mass: 281.81311608
• SMILES: Clc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9
• InChIKey: CKAPSXZOOQJIBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexachlorobenzene
• IUPAC Traditional name: hexachlorobenzene
• Synonyms: Perchlorobenzene; Hexachlorobenzene; Hexachlorobenzene; 250MG - Hexachlorobenzene; HCB solution; Benzene hexachloride; HCB; BHC; 六氯苯; HCB 溶液

Database IDs

• CAS Number: 118-74-1
• EC Number: 204-273-9
• MDL Number: MFCD00000540
• Beilstein Number: 1912585
• PubChem SID: 24869041; 24899276; 24850054; 162067456; 24872021
• PubChem CID: 8370
• CHEBI ID: 5692
• CHEMBL: 228514
• Chemspider ID: 8067
• KEGG ID: C11042
• Unique Ingredient Identifier: 4Z87H0LKUY
• Wikipedia Title: Hexachlorobenzene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5975137
• LogD (pH = 7.4): 5.5975137
• Log P: 5.5975137
• Molar Refractivity: 54.8868 cm^3
• Polarizability: 22.117176 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 227-229 °C; 227-229 °C(lit.); 227-229°C; 231°C
• Boiling Point: 323-236°C; 323-326 °C; 323-326 °C(lit.)
• Flash Point: 11 °C; 51.8 °F
• Density: 2.04 g/cm^3

Safety Information

• Storage Warning: Toxic/Harmful/Carcinogenic
• RTECS: DA2975000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T)
• UN Number: 1230; 2729
• German water hazard class: 1; 3
• Hazard Class: 3; 6.1
• Packing Group: 2; 3
• Risk Statements: 11-23/24/25-39/23/24/25-52/53; 45-48/25-50/53
• Safety Statements: 16-36/37-45-61; 53-45-60-61
• GHS Pictograms: GHS02; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H331-H370-H412; H350-H372-H410
• GHS Precautionary statements: P201-P273-P308 + P313-P501; P210-P260-P273-P280-P301 + P310-P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1230 3/PG 2; UN 2729 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (GC); 99%
• Concentration: 100 ng/μL in methanol
• Grade: analytical standard; PESTANAL®, analytical standard; puriss.
• Packaging: ampule of 1000 mg
• Suitability: suitable for Group 22 per MISA (Canada)
• Feature: standard type calibration
• Empirical Formula (Hill Notation): C6Cl6

DETAILS

Sigma Aldrich - 45522

Caution
Restricted to professional users. Attention - Avoid exposure - obtain special instructions before use.
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 45863

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