Indole-3-propionitrile
Basic information
- CAS
4414-76-0- Standard SMILES
N#CCCc1c[nH]c2ccccc12- InChIKey
QZBSQJAILQLCJF-UHFFFAOYSA-N- Molecular formula
- C11H10N2
- Average molar mass
- 170.21 g/mol
- Monoisotopic mass
- 170.08439833
Names & identifiers
- Preferred name
- Indole-3-propionitrile
- IUPAC
- 3-(1H-indol-3-yl)propanenitrile
- English name
- 1H-indole-3-propiononitrile
- Molecular formula
- C11H10N2
- Molecular weight
- 170.21
Names & synonyms
1H-Indole-3-propiononitrileIndole-3-propionitrile1H-Indole-3-propanenitrileE01CPV5BWNNSC-33082NSC-769413-(2-CYANOETHYL)INDOLEDTXSID601960543-(3-INDOLYL)PROPIONITRILENSC 33082NSC 76941RefChem:148199
Show more names
3-(1H-Indol-3-yl)propionitrile
DTXCID701185453-(1H-indol-3-yl)propanenitrile4414-76-0EINECS 224-572-8CHEMBL18126553-(1H-Indol-3-yl)-propionitrile3-(1H-Indole-3-yl)propanenitrileNSC76941
Database identifiers
- CAS
4414-76-0- PubChem CID
- 78128
- DTXSID
DTXSID60196054- ChEMBL
CHEMBL1812655- UNII
- E01CPV5BWN
- EC Number
- 224-572-8
- Nikkaji
- J205.793J
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 39.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 215
Physicochemical properties
- Melting point
- 64 °C · 64 °C
- Boiling point
- 178 · 178-184 °C
- Density
- 1.177 · 1.177±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 16.94 · 16.94±0.30(Predicted)
- Appearance
- Off-white to light yellow Solid
- FDA UNII
- 1 CPV5BWN · E01CPV5BWN
- 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
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Compound notes
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