CAS 17402-78-7 3-Bromo-2-nitro-benzo(b)thiophene (HCID 297050)

Substructure search Find similar structures

Basic information

CAS: 17402-78-7
Standard SMILES: O=[N+]([O-])c1sc2ccccc2c1Br
InChIKey: NEVPNAJUHZJMLO-UHFFFAOYSA-N
Molecular formula: C8H4BrNO2S
Average molar mass: 258.09 g/mol
Monoisotopic mass: 256.91461

Names & identifiers

Preferred name: 3-Bromo-2-nitro-benzo(b)thiophene
IUPAC: 3-bromo-2-nitro-1-benzothiophene
English name: 3-Bromo-2-nitro-benzo[b]thiophene
Molecular formula: C8H4BrNO2S
Molecular weight: 258.09

Names & synonyms

3-Bromo-2-nitro-benzo[b]thiophene3-Bromo-2-nitro-benzo(b)thiopheneRefChem:498512683-551-517402-78-73-bromo-2-nitro-1-benzothiophene3-bromo-2-nitrobenzo[b]thiopheneBenzo[b]thiophene, 3-bromo-2-nitro-MFCD002301003-Bromo-2-nitrobenzothiophene3-bromo-2-nitro-benzothiopheneNSC167741

Show more names

Benzoicacid,3-amino-8-iodo-,methylester

SCHEMBL1514331DTXSID803048562-nitro-3-bromobenzo(b)thiopheneNEVPNAJUHZJMLO-UHFFFAOYSA-NSTK387230AKOS004903207NSC-167741CS-0056219

Database identifiers

CAS: 17402-78-7
PubChem CID: 297050
DTXSID: DTXSID80304856
EC Number: 683-551-5
Nikkaji: J656.688J

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 74.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 221

Physicochemical properties

Melting point: 160 · 160-162 °C(Solv: ethanol (64-17-5))
Boiling point: 341.3 · 341.3±22.0 °C(Predicted)
Density: 1.829 · 1.829±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
Appearance: White to light yellow Solid
InChI: InChI=1S/C8H4BrNO2S/c9-7-5-3-1-2-4-6(5)13-8(7)10(11)12/h1-4H
InChIKey: NEVPNAJUHZJMLO-UHFFFAOYSA-N
SMILES: C12=CC=CC=C1C(Br)=C([N+]([O-])=O)S2
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H311-H331
Precautionary statements: 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501

Safety & regulation

Safety data

Signal word: Danger
Symbol(GHS): GHS06
Hazard statements: H301-H311-H331
Precautionary statements: P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501