CAS 903131-13-5 4-Bromo-1H-indole-3-carbonitrile (HCID 2763232)

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Basic information

CAS: 903131-13-5
Standard SMILES: N#Cc1c[nH]c2cccc(Br)c12
InChIKey: PMIGAISGWPTELT-UHFFFAOYSA-N
Molecular formula: C9H5BrN2
Average molar mass: 221.05 g/mol
Monoisotopic mass: 219.96361026

Names & identifiers

Preferred name: 4-Bromo-1H-indole-3-carbonitrile
IUPAC: 4-bromo-1H-indole-3-carbonitrile
English name: 4-Bromo-3-cyanoindole
Molecular formula: C9H5BrN2
Molecular weight: 221.05

Names & synonyms

4-bromo-1H-indole-3-carbonitrileRefChem:519058851-725-1903131-13-54-Bromo-3-cyanoindoleMFCD07787361SCHEMBL2302684DTXSID90376827PMIGAISGWPTELT-UHFFFAOYSA-NAKOS022977879AS-39208SY064239

Show more names

1H-Indole-3-carbonitrile, 4-bromo-

DB-028389CS-0136261F305590

Database identifiers

CAS: 903131-13-5
PubChem CID: 2763232
DTXSID: DTXSID90376827
EC Number: 851-725-1

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: 405.9 · 405.9±25.0 °C(Predicted)
Density: 1.74 · 1.74±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 13.68 · 13.68±0.30(Predicted)
Appearance: Gray to brown Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

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, 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.