2-Bromodibenzothiophene

HCID 299508CAS 22439-61-8

Substructure search Find similar structures

Basic information

Standard SMILES: Brc1ccc2sc3ccccc3c2c1
InChIKey: IJICRIUYZZESMW-UHFFFAOYSA-N
Molecular formula: C12H7BrS
Average molar mass: 263.15 g/mol
Monoisotopic mass: 261.94518332

Names & identifiers

Preferred name: 2-Bromodibenzothiophene
IUPAC: 2-bromodibenzothiophene
English name: 2-Bromodibenzothiophene
Molecular formula: C12H7BrS
Molecular weight: 263.15

Names & synonyms

2-BromodibenzothiopheneDTXSID80305909RefChem:467240DTXCID20257039891-396-122439-61-82-Bromodibenzo[b,d]thiophene2-bromo-dibenzothiopheneMFCD00089285Dibenzothiophene, 2-bromo-2-bromobenzo[b]benzo[b]thiopheneNSC172586

Show more names

DBT-Brc2-DCDT-ANSC 1725862-BromdibenzothiopheneDibenzothiophene,2-bromo-2-Bromodibenzothiophene >2-Bromodibenzothiophene in isooctane2-BROMODIBENZOTHIOPHENE ISO 9001：2015 REACH

SCHEMBL266852-bromo-dibenzo[b,d]thiophene2-Bromodibenzothiophene; NSC 1725862-BROMODIbenzo[b]thiophenedibenzo[b,d]tSCHEMBL29536667dibenzo[b,d]thiophene, 2-bromo-AKOS003618271

Database identifiers

CAS: 22439-61-8
PubChem CID: 299508
DTXSID: DTXSID80305909
EC Number: 891-396-1
Nikkaji: J467.073F

Properties

Computed structural properties

XLogP: 5.1
Topological polar surface area: 28.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 218

Physicochemical properties

Melting point: 250 · 250-252℃
Boiling point: 387 ℃ · 387℃
Density: 1.611 · 1.611
Flash point: 188 ℃ · 188℃
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Sparingly), Ethyl Acetate (Slightly)
form: Solid
color: White to Off-White
Water Solubility: Slightly soluble in water.
InChI: InChI=1S/C12H7BrS/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H
InChIKey: IJICRIUYZZESMW-UHFFFAOYSA-N
SMILES: C12=CC=C(Br)C=C1C1=CC=CC=C1S2
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Safety Statements: 24 · 24/25
HS Code: 29309090 · 29309090

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 2 reports by companies from 2 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

hs_code: 29309090
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 2 items

UsesUsed as intermediate for organic light-emitting diode(OLED) materials and pharmaceutical.

Uses2-BROMODIBENZOTHIOPHENE can be used as an intermediate to synthesize organic semiconductor molecules. It is mainly used to synthesize devices used in OLED, OFET and OPV. It can also be used as a raw material and pharmaceutical intermediate in drug discovery and industrial production synthesis. For example, new N-substituted dibenzothiophene derivatives are synthesized by conjugation with primary or secondary amines[1-2].