CAS 28779-08-0 1,2,3-Tribromobenzene (HCID 11842)

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Basic information

CAS: 28779-08-0
Standard SMILES: Brc1cccc(Br)c1Br
InChIKey: GMVJKSNPLYBFSO-UHFFFAOYSA-N
Molecular formula: C6H3Br3
Average molar mass: 314.8 g/mol
Monoisotopic mass: 311.7784864

Names & identifiers

Preferred name: 1,2,3-Tribromobenzene
IUPAC: 1,2,3-tribromobenzene
English name: 1,2,3-Tribromobenzene
Molecular formula: C6H3Br3
Molecular weight: 314.8

Names & synonyms

1,2,3-TRIBROMOBENZENE608-21-9Benzene, 1,2,3-tribromo-UNII-JOM0P099JJJOM0P099JJDTXSID70870676RefChem:71416DTXCID70818376833-773-5TRIBROMOBENZENE1,2,3-Tribromo-benzene28779-08-0

Show more names

Mupirocin Mononer1,2,3-Tribromobenzene - [T94155]Benzene, 1,2,3-tribroMo- 1,2,3-TribroMobenzene

MFCD001926681,2,3-TribrombenzolEINECS 249-211-1SCHEMBL355898AKOS003626103AS-40726SY051264CS-0197964

Database identifiers

CAS: 28779-08-0、608-21-9
PubChem CID: 11842
DTXSID: DTXSID70870676
UNII: JOM0P099JJ
EC Number: 249-211-1、833-773-5
Nikkaji: J134.565F

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 84.3

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP4.98

Physicochemical properties

Melting point: 89.8 ℃ · 89.8℃
Boiling point: 271 °C · 271°C (rough estimate)
Density: 2.658 g/cm3 · 2.658 g/cm3 (10 ºC)
refractive index: 1.634 · 1.6340 (estimate)
storage temp.: 2 · 2-8°C
solubility: soluble in Toluene
form: powder to crystal
color: White to Yellow to Orange
InChI: InChI=1S/C6H3Br3/c7-4-2-1-3-5(8)6(4)9/h1-3H
InChIKey: GMVJKSNPLYBFSO-UHFFFAOYSA-N
SMILES: C1(Br)=CC=CC(Br)=C1Br
FDA UNII: 0 P099JJ · JOM0P099JJ

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2903.99.8001
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Applications

Uses1,2,3-Tribromobenzene is an organic chemical reagent used in the synthesis of cis-trikentrin B as well as in the synthesis of diphenyl ethers for induction of CYP1A via the receptor mediated pathway.