hexabromobenzene

• ChemBase ID: 80340
• Molecular Formular: C6Br6
• Molecular Mass: 551.4882
• Monoisotopic Mass: 545.510022
• SMILES: Brc1c(c(c(c(c1Br)Br)Br)Br)Br
• Canonical SMILES: Brc1c(Br)c(Br)c(c(c1Br)Br)Br
• InChI: InChI=1S/C6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9
• InChIKey: CAYGQBVSOZLICD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexabromobenzene
• IUPAC Traditional name: hexabromobenzene
• Synonyms: 1,2,3,4,5,6-hexabromobenzene; HEXABROMOBENZENE; Hexabromobenzene; 六溴苯

Database IDs

• CAS Number: 87-82-1
• EC Number: 201-773-9
• MDL Number: MFCD00000058
• Beilstein Number: 1912586
• PubChem SID: 24869043; 24867926; 24846754; 162067460
• PubChem CID: 6905

CALCULATED PROPERTIES

• Molar Refractivity: 71.7948 cm^3
• Polarizability: 29.211912 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.5857615
• LogD (pH = 7.4): 6.5857615
• Log P: 6.5857615

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C

Safety Information

• RTECS: DA2200100
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 500 mg
• Empirical Formula (Hill Notation): C6Br6

DETAILS

MP Biomedicals - 05201570

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 107131

Packaging
25 g in glass bottle

Sigma Aldrich - 45524

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