CAS 6287-82-7 2,3-Dibromo-1-benzothiophene (HCID 94977)

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Basic information

CAS: 6287-82-7
Standard SMILES: Brc1sc2ccccc2c1Br
InChIKey: TWZSIAFEFBKCNN-UHFFFAOYSA-N
Molecular formula: C8H4Br2S
Average molar mass: 291.99 g/mol
Monoisotopic mass: 289.84005

Names & identifiers

Preferred name: 2,3-Dibromo-1-benzothiophene
IUPAC: 2,3-dibromo-1-benzothiophene
English name: 2,3-Dibromobenzo[b]thiophene
Molecular formula: C8H4Br2S
Molecular weight: 291.99

Names & synonyms

2,3-dibromo-1-benzothiopheneRefChem:441965626-213-42,3-Dibromobenzo[b]thiophene6287-82-72,3-DibromobenzothiopheneMFCD067981192,3-DibromothianaphtheneC8H4Br2SBenzo(b)thiophene, 2,3-dibromo-dibromobenzothiopheneNQE8BTR5VU

Show more names

Benzo[b]thiophene, 2,3-dibromo-2 3-DIBROMOBENZO(B)THIOPHENE 972 3-DIBROMOBENZO(B)THIOPHENE 97 ISO 9001：2015 REACH

UNII-NQE8BTR5VUNSC12000NSC-120002,3-Dibromobenzo(b)thiophene2,3-Dibromobenzo[b]thiophene, 97%AKOS015888997NSC 12000SCHEMBL309376

Database identifiers

CAS: 6287-82-7
PubChem CID: 94977
DTXSID: DTXSID60212041
UNII: NQE8BTR5VU
EC Number: 626-213-4
Nikkaji: J2.296.793B

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 28.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 151

Physicochemical properties

Melting point: 58 · 58-62 °C(lit.)
Boiling point: 345.1 · 345.1±22.0 °C(Predicted)
Density: 2.008 · 2.008±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
color: White to Light yellow to Dark green
InChI: InChI=1S/C8H4Br2S/c9-7-5-3-1-2-4-6(5)11-8(7)10/h1-4H
InChIKey: TWZSIAFEFBKCNN-UHFFFAOYSA-N
SMILES: C12=CC=CC=C1C(Br)=C(Br)S2
FDA UNII: 8 BTR5VU · NQE8BTR5VU
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H319-H413
Precautionary statements: 273 · P273-P301+P310+P330-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H413 (97.6%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P264, P264+P265, P270, P273, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (97.6%)；Eye Irrit. 2A (100%)；Aquatic Chronic 4 (97.6%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29349990
risk_code: 25-36
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T
safety_code: 26-45
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements

Chemistry & industry

Applications

Uses2,3-Dibromothioindene is an organic intermediate that can be obtained by brominating benzothiophene and is used to prepare luminescent materials.