CAS 132356-31-1 5-Bromo-6-isothiocyanatoquinoxaline (HCID 4460274)

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Basic information

CAS: 132356-31-1
Standard SMILES: S=C=Nc1ccc2nccnc2c1Br
InChIKey: CRNMXQMOFAYYEX-UHFFFAOYSA-N
Molecular formula: C9H4BrN3S
Average molar mass: 266.12 g/mol
Monoisotopic mass: 264.93093023

Names & identifiers

Preferred name: 5-Bromo-6-isothiocyanatoquinoxaline
IUPAC: 5-bromo-6-isothiocyanatoquinoxaline
English name: BROMCHINOXALIN-ISOTHIOCYANAT
Molecular weight: 0

Names & synonyms

5-bromo-6-isothiocyanatoquinoxaline134892-46-9DTXSID90403506RefChem:301957DTXCID70354360632-675-8690-401-2132356-31-15-bromo-6-isothiocyanato-quinoxalineQuinoxaline, 5-bromo-6-isothiocyanato-C9H4BrN3SQuinoxaline, 5-bromo-6-isothiocyanato-; 5-Bromo-6-isothiocyanatoquinoxaline;

Show more names

MFCD00799026SCHEMBL180526CRNMXQMOFAYYEX-UHFFFAOYSA-N5-bromo-6 -isothiocyanato-quinoxalineAKOS015908471AS-62493E704685-Bromo-6-isothiocyanatoquinoxaline(Discontinued,See C4X-156622)

Database identifiers

CAS: 132356-31-1、134892-46-9
PubChem CID: 4460274
DTXSID: DTXSID90403506
EC Number: 632-675-8、690-401-2

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 70.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 254

Physicochemical properties

Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 331 · H331-H311-H301
Precautionary statements: 261 · P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501-P280-P302+P352-P312-P322-P361-P363-P405-P501

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

Hazard information

Hazard Classes and Categories · 2 items

Acute Tox. 3 (97.6%)

Acute Tox. 3 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS06
Hazard statements: H331-H311-H301
Precautionary statements: P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501-P280-P302+P352-P312-P322-P361-P363-P405-P501