CAS 374633-29-1 4-bromo-1H-indole-6-carbonitrile (HCID 24728883)

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Basic information

CAS: 374633-29-1
Standard SMILES: N#Cc1cc(Br)c2cc[nH]c2c1
InChIKey: LIXMZLHXLYDHRO-UHFFFAOYSA-N
Molecular formula: C9H5BrN2
Average molar mass: 221.05 g/mol
Monoisotopic mass: 219.96361026

Names & identifiers

Preferred name: 4-bromo-1H-indole-6-carbonitrile
IUPAC: 4-bromo-1H-indole-6-carbonitrile
English name: 4-BROMO-6-CYANOINDOLE
Molecular formula: C9H5BrN2
Molecular weight: 221.05

Names & synonyms

4-Bromo-1H-indole-6-carbonitrile374633-29-1DTXSID00646548RefChem:98012DTXCID10597299964-791-24-Bromo-6-cyanoindoleMFCD030952091H-Indole-6-carbonitrile, 4-bromo-SCHEMBL994181AKOS015960570AC-11492

Show more names

AS-34055EN300-120478AMY9605FT-0730969A874103SCHEMBL31492080AB13577FB140771

Database identifiers

CAS: 374633-29-1
PubChem CID: 24728883
DTXSID: DTXSID00646548
EC Number: 964-791-2

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 39.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 220

Physicochemical properties

Boiling point: 379.8 · 379.8±22.0 °C(Predicted)
Density: 1.74 · 1.74
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 14.24 · 14.24±0.30(Predicted)
Appearance: Off-white to light brown Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.