CAS 6825-20-3 3,6-Dibromocarbazole (HCID 274874)

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Basic information

CAS: 6825-20-3
Standard SMILES: Brc1ccc2[nH]c3ccc(Br)cc3c2c1
InChIKey: FIHILUSWISKVSR-UHFFFAOYSA-N
Molecular formula: C12H7Br2N
Average molar mass: 325 g/mol
Monoisotopic mass: 322.89452342

Overview

3,6-Dibromocarbazole is a member of biphenyls and a member of bromobenzenes.

Names & identifiers

Preferred name: 3,6-Dibromocarbazole
IUPAC: 3,6-dibromo-9H-carbazole
English name: 3,6-Dibromocarbazole
Molecular formula: C12H7Br2N
Molecular weight: 325

Names & synonyms

3,6-Dibromocarbazole3,6-Dibromo-9H-carbazoleDTXSID60298163RefChem:487507DTXCID90249300629-373-36825-20-39H-Carbazole, 3,6-dibromo-MFCD000049613,6-dibromo-carbazoleSCHEMBL38602AKOS003653993

Show more names

DibroMocarbazole3,6-DIBROMOCARBAZOLE, TECH., 90%M8250PDS5203-17123,6-Dibromocarbamole3,6-Dibromo-9H-carbazol3,6-Dibromocarbazole>9-H-3,6-Dibromocarbazole

CS-W009870HY-W009154FD14043GS-4404AC-28756SY0303039-H-3,6-Dibromocarbazoledoi:10.14272/FIHILUSWISKVSR-UHFFFAOYSA-N.2

Database identifiers

CAS: 6825-20-3
PubChem CID: 274874
DTXSID: DTXSID60298163
ChEMBL: CHEMBL5075756
ChEBI: CHEBI:201173
EC Number: 629-373-3

Properties

Computed structural properties

XLogP: 4.8
Topological polar surface area: 15.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 15
Formal charge: 0
Complexity: 222

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 204 · 204-206 °C (lit.)
Boiling point: 459 · 459.0±25.0 °C(Predicted)
Density: 1.93 · 1.930±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
solubility: Soluble in benzene, chloroform
pka: 15.47 · 15.47±0.30(Predicted)
form: Crystalline Powder
color: Tan
Stability: Stable. Combustible. Incompatible with strong oxidizing agents.
InChI: InChI=1S/C12H7Br2N/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6,15H
InChIKey: FIHILUSWISKVSR-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(Br)C=C2)C2=C1C=CC(Br)=C2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29339900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses3,6-Dibromocarbazole is used as a pharmaceutical intermediate and also an essential intermediate for synthesizing optoelectronic materials. It is the essential intermediate of synthesis of N-alkylation bromo carbazole compounds and is used to prepare N-(2-hydroxyethyl)-3,6-dibromocarbazole. The synthetic method at present has a potassium Bromide and potassium bromate hybrid system, the chloranil dehydriding of diazonium salt method, the sulfonation method, the BNS method, and the bromine bromination method.

General DescriptionLithiation of 3,6-dibromocarbazole with n-butyllithium has been studied.