Basic information
- CAS
184683-72-5- Standard SMILES
Cc1cc(C)c(C(C#N)=CO)c(C)c1- InChIKey
UKQDVFZLGZUEMW-UHFFFAOYSA-N- Molecular formula
- C12H13NO
- Average molar mass
- 187.24 g/mol
- Monoisotopic mass
- 187.09971404
Names & identifiers
- Preferred name
- 3-Hydroxy-2-(2,4,6-trimethylphenyl)acrylonitrile
- IUPAC
- 3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enenitrile
- English name
- (2Z)-3-Hydroxy-2-mesityl-2-propenenitrile
- Molecular formula
- C12H13NO
- Molecular weight
- 187.24
Names & synonyms
SCHEMBL7605069UKQDVFZLGZUEMW-UHFFFAOYSA-NDTXSID4012033563-hydroxy-2-(2,4,6-trimethylphenyl)acrylonitrile3-hydroxy-2-(2',4',6'-trimethylphenyl)acrylonitrile3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enenitrileI+/--(Hydroxymethylene)-2,4,6-trimethylbenzeneacetonitrile184683-72-5(2Z)-3-Hydroxy-2-mesityl-2-propenenitrileBenzeneacetonitrile, α-(hydroxymethylene)-2,4,6-trimethyl-
Database identifiers
- CAS
184683-72-5- PubChem CID
- 70142818
- DTXSID
DTXSID401203356
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 44 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 261
Physicochemical properties
- Melting point
- 126.5 · 126.5-127.5 °C
- Boiling point
- 317.247 · 317.247±42.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.079 · 1.079±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
7 records
Compound notes
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