6-Fluoro-1H-indole-4-carbonitrile
Basic information
- CAS
1082040-44-5- Standard SMILES
N#Cc1cc(F)cc2[nH]ccc12- InChIKey
KSBKKEOQTYERNT-UHFFFAOYSA-N- Molecular formula
- C9H5FN2
- Average molar mass
- 160.15 g/mol
- Monoisotopic mass
- 160.04367633
Names & identifiers
- Preferred name
- 6-Fluoro-1H-indole-4-carbonitrile
- IUPAC
- 6-fluoro-1H-indole-4-carbonitrile
- English name
- 1H-Indole-4-carbonitrile, 6-fluoro-
- Molecular formula
- C9H5FN2
- Molecular weight
- 160.15
Names & synonyms
6-Fluoro-1H-indole-4-carbonitrile1082040-44-54-Cyano-6-fluoroindoleMFCD11845445SCHEMBL14723333DTXSID70694617KSBKKEOQTYERNT-UHFFFAOYSA-NAT29941DB-350411F8496291H-Indole-4-carbonitrile, 6-fluoro-
Database identifiers
- CAS
1082040-44-5- PubChem CID
- 53399412
- DTXSID
DTXSID70694617
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 39.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 220
Physicochemical properties
- Boiling point
- 345 · 345.0±22.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- 14.57 · 14.57±0.30(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
1 records
Compound notes
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