3-(3-Hydroxyprop-1-ynyl)benzonitrile
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Basic information
- CAS
170859-72-0- Standard SMILES
N#Cc1cccc(C#CCO)c1- InChIKey
VQBKNKNTCZEENN-UHFFFAOYSA-N- Molecular formula
- C10H7NO
- Average molar mass
- 157.17 g/mol
- Monoisotopic mass
- 157.05276385
Names & identifiers
- Preferred name
- 3-(3-Hydroxyprop-1-ynyl)benzonitrile
- IUPAC
- 3-(3-hydroxyprop-1-ynyl)benzonitrile
- English name
- 3-(3-HYDROXY-PROP-1-YNYL)-BENZONITRILE
- Molecular formula
- C10H7NO
- Molecular weight
- 157.17
Names & synonyms
170859-72-03-(3-hydroxyprop-1-ynyl)benzonitrile3-(3-hydroxyprop-1-yn-1-yl)benzonitrile3-(3-Hydroxy-prop-1-ynyl)-benzonitrile3-(3-hydroxy-1-propynyl)benzonitrileSCHEMBL82303SCHEMBL32144372DTXSID40403394VQBKNKNTCZEENN-UHFFFAOYSA-N3-(3-cyanophenyl)-2-propyn-1-ol3-(3-cyanophenyl)-2-propyne-1-olAKOS004118109
Show more names
AKOS PRN-0100Benzonitrile, 3-(3-hydroxy-1-propyn-1-yl)-
DB-064794CS-0305448EN300-330048H63501
Database identifiers
- CAS
170859-72-0- PubChem CID
- 4447129
- DTXSID
DTXSID40403394
Properties
Computed structural propertiesFilling in
- XLogP
- 1.1
- Topological polar surface area
- 44 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 249
Physicochemical properties
- Boiling point
- 317.1 · 317.1±27.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- pka
- 13.01 · 13.01±0.10(Predicted)
- Hazard Codes
- Xi
- Hazard Note
- Irritant
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
- hazard_code
- Xi
- hazard_note
- Irritant
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
2 records
Compound notes
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