CAS 83834-10-0 3,7-Dibromodibenzo(b,d)thiophene (HCID 803759)

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Basic information

CAS: 83834-10-0
Standard SMILES: Brc1ccc2c(c1)sc1cc(Br)ccc12
InChIKey: KMNBVODPWIFUSS-UHFFFAOYSA-N
Molecular formula: C12H6Br2S
Average molar mass: 342.05 g/mol
Monoisotopic mass: 339.85569539

Names & identifiers

Preferred name: 3,7-Dibromodibenzo(b,d)thiophene
IUPAC: 3,7-dibromodibenzothiophene
English name: 3,7-Dibromodibenzo[b,d]thiophene
Molecular formula: C12H6Br2S
Molecular weight: 342.05

Names & synonyms

3,7-Dibromodibenzo[b,d]thiophene83834-10-0DTXSID203555043,7-Dibromodibenzo(b,d)thiopheneRefChem:1066130DTXCID503065643,7-dibromodibenzothiopheneMFCD010274473,7-dibromobenzo[b]benzo[b]thiophene5,11-DIBROMO-8-THIATRICYCLO[7.4.0.0(2),?]TRIDECA-1(9),2(7),3,5,10,12-HEXAENE3,7-Dibromo-dibenzothiopheneSCHEMBL205544

Show more names

DK444Dibromodibenzothioph3,7-dibroModibenzothiopheneDibenzothiophene, 3,7-dibromo-3,7-dibromodibenzenebenzothiophene3,7-Dibromodibenzo[b,d]thiophene>3,7-Dibromobenzo[b]benzo[b]thiophene

SCHEMBL29644557KMNBVODPWIFUSS-UHFFFAOYSA-NAKOS000583305FD62242AS-59023ST013763SY056206DB-365768

Database identifiers

CAS: 83834-10-0
PubChem CID: 803759
DTXSID: DTXSID20355504
Nikkaji: J2.996.154I

Properties

Computed structural properties

XLogP: 5.7
Topological polar surface area: 28.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 15
Formal charge: 0
Complexity: 222

Physicochemical properties

Melting point: 176 ℃ · 176℃
Boiling point: 436.5 · 436.5±25.0 °C(Predicted)
Density: 1.905 · 1.905±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
InChI: InChI=1S/C12H6Br2S/c13-7-1-3-9-10-4-2-8(14)6-12(10)15-11(9)5-7/h1-6H
InChIKey: KMNBVODPWIFUSS-UHFFFAOYSA-N
SMILES: C12=CC(Br)=CC=C1C1=CC=C(Br)C=C1S2
HS Code: 2934.99 · 2934.99.4400

Safety & regulation

Safety data

hs_code: 2934.99.4400

Chemistry & industry

Applications

Uses3,7-Dibromodibenzo[b,d]thiophene can be used for the synthesis of nitrogen-containing compounds, electronic components and materials for electronic devices.