Basic information
- CAS
129423-62-7- Standard SMILES
CC(C)(CO)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1- InChIKey
ILMOIAPKOXMYMN-UHFFFAOYSA-N- Molecular formula
- C21H21NO3
- Average molar mass
- 335.4 g/mol
- Monoisotopic mass
- 335.15214353
Names & identifiers
- Preferred name
- 2-Propenoic acid, 2-cyano-3,3-diphenyl-, 3-hydroxy-2,2-dimethylpropyl ester
- IUPAC
- (3-hydroxy-2,2-dimethylpropyl) 2-cyano-3,3-diphenylprop-2-enoate
- English name
- 2-Cyano-3,3-diphenyl-2-propenoicacid3-hydroxy-2,2-dimethylpropylester
- Molecular formula
- C21H21NO3
- Molecular weight
- 335.4
Names & synonyms
129423-62-72-Propenoic acid, 2-cyano-3,3-diphenyl-, 3-hydroxy-2,2-dimethylpropyl esterDTXSID6073102RefChem:479221DTXCID8033934ILMOIAPKOXMYMN-UHFFFAOYSA-N(3-hydroxy-2,2-dimethylpropyl) 2-cyano-3,3-diphenylprop-2-enoateSCHEMBL36233653-HYDROXY-2,2-DIMETHYLPROPYL 2-CYANO-3,3-DIPHENYLPROP-2-ENOATE2-Cyano-3,3-diphenyl-2-propenoicacid3-hydroxy-2,2-dimethylpropylester
Database identifiers
- CAS
129423-62-7- PubChem CID
- 86388
- DTXSID
DTXSID6073102- Nikkaji
- J1.563.436G
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 70.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 509
Physicochemical properties
- Boiling point
- 501.6 · 501.6±50.0 °C(Predicted)
- Density
- 1.156 · 1.156±0.06 g/cm3(Predicted)
- pka
- 14.67 · 14.67±0.10(Predicted)
- EPA Substance Registry System
- 2 · 2-Propenoic acid, 2-cyano-3,3-diphenyl-, 3-hydroxy-2,2-dimethylpropyl ester (129423-62-7)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Propenoic acid, 2-cyano-3,3-diphenyl-, 3-hydroxy-2,2-dimethylpropyl ester: ACTIVE
Suppliers1 total
Yick-Vic Chemicals & Pharmaceuticals (HK) Ltd(852)2541 2772 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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