Basic information
- CAS
72785-11-6- Standard SMILES
CCC1CCC(c2cnc(-c3ccc(C#N)cc3)nc2)CC1- InChIKey
YAZXDRDFNUEKBH-KOMQPUFPSA-N- Molecular formula
- C19H21N3
- Average molar mass
- 291.4 g/mol
- Monoisotopic mass
- 291.17354768
Names & identifiers
- Preferred name
- Benzonitrile, 4-[5-(trans-4-ethylcyclohexyl)-2-pyrimidinyl]-
- IUPAC
- 4-[5-(4-ethylcyclohexyl)pyrimidin-2-yl]benzonitrile
- English name
- trans-4-[5-(4-ethylcyclohexyl)-2-pyrimidyl]benzonitrile
- Molecular formula
- C19H21N3
- Molecular weight
- 291.39
Names & synonyms
72785-11-6Benzonitrile, 4-[5-(trans-4-ethylcyclohexyl)-2-pyrimidinyl]-4-(5-((1r,4r)-4-ethylcyclohexyl)pyrimidin-2-yl)benzonitrileBenzonitrile, 4-(5-(trans-4-ethylcyclohexyl)-2-pyrimidinyl)-EINECS 276-833-04-{5-[(1r,4r)-4-Ethylcyclohexyl]pyrimidin-2-yl}benzonitrileSCHEMBL9059529SCHEMBL10457384DTXSID30888191trans-4-(5-(4-Ethylcyclohexyl)-2-pyrimidinyl)benzonitrileYAZXDRDFNUEKBH-UHFFFAOYSA-NNS00126823
Show more names
trans-4-[5-(4-ethylcyclohexyl)-2-pyrimidyl]benzonitriletrans-4-[5-(4-Ethylcyclohexyl)-2-pyrimidinyl]benzonitrile4-[5-(4β-Ethylcyclohexan-1α-yl)pyrimidin-2-yl]benzonitrile
trans-4-(5-(4-Ethylcyclohexyl)-2-pyrimidyl)benzonitrile5-(trans-4-ethylcyclohexyl)-2-(4-cyanophenyl)-pyrimidine
Database identifiers
- CAS
72785-11-6- PubChem CID
- 175154
- DTXSID
DTXSID30888191- EC Number
- 276-833-0
- Nikkaji
- J1.818.564D、J201.492K
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 49.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 375
Physicochemical properties
- Boiling point
- 389.896 · 389.896±34.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.128 · 1.128±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 0.433 · 0.433±0.22(predicted)
- EPA Substance Registry System
- 4 · Benzonitrile, 4-[5-(trans-4-ethylcyclohexyl)-2-pyrimidinyl]- (72785-11-6)
- 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.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzonitrile, 4-[5-(trans-4-ethylcyclohexyl)-2-pyrimidinyl]-: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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