3-Bromo-1H-indole-4-carbonitrile

HCID 53393249
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Basic information

CAS
1186663-64-8
Standard SMILES
N#Cc1cccc2[nH]cc(Br)c12
InChIKey
FFSJNHMOWYMQJQ-UHFFFAOYSA-N
Molecular formula
C9H5BrN2
Average molar mass
221.05 g/mol
Monoisotopic mass
219.96361

Names & identifiers

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

Names & synonyms

3-BROMO-4-CYANOINDOLE1186663-64-83-BROMO-1H-INDOLE-4-CARBONITRILEMFCD12828700SCHEMBL3778298DTXSID10693846FFSJNHMOWYMQJQ-UHFFFAOYSA-NAKOS015898451DS-8239SY006254DB-014639CS-0042036
Show more names
1H-Indole-4-carbonitrile, 3-bromo-
F6020663-Bromo-4-cyanoindole;3-Bromo-1H-indole-4-carbonitrile

Database identifiers

CAS
1186663-64-8
PubChem CID
53393249
DTXSID
DTXSID10693846

Properties

Computed structural properties

XLogP
2.5
Topological polar surface area
39.6 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
1
Rotatable bonds
0
Heavy atoms
12

Physicochemical properties

Boiling point
405.9 · 405.9±25.0 °C(Predicted)
Density
1.74 · 1.74±0.1 g/cm3(Predicted)
storage temp.
2 · 2-8°C
pka
13.5 · 13.50±0.30(Predicted)
Appearance
Off-white to light brown Solid
Symbol(GHS)
7 · GHS07

Safety & regulation

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302
Precautionary statements
P280-P305+P351+P338

Chemistry & industry

Upstream & downstream products

Suppliers35 total

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
Sichuan Biosynce Pharmatech Co., Ltd.[email protected]
Aladdin Scientific[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Wuhan Konberd Biotech Co., Ltd+undefined-18986093962 · [email protected]

Related reactions

5 records
New reaction record

Compound notes

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