Basic information
- CAS
72785-10-5- Standard SMILES
CCCCCCCC1CCC(c2cnc(-c3ccc(C#N)cc3)nc2)CC1- InChIKey
VJMNQADPCKONIA-XUTJKUGGSA-N- Molecular formula
- C24H31N3
- Average molar mass
- 361.5 g/mol
- Monoisotopic mass
- 361.251798
Names & identifiers
- Preferred name
- Benzonitrile, 4-[5-(trans-4-heptylcyclohexyl)-2-pyrimidinyl]-
- IUPAC
- 4-[5-(4-heptylcyclohexyl)pyrimidin-2-yl]benzonitrile
- English name
- trans-4-[5-(4-heptylcyclohexyl)-2-pyrimidyl]benzonitrile
- Molecular formula
- C24H31N3
- Molecular weight
- 361.52
Names & synonyms
72785-10-5Benzonitrile, 4-[5-(trans-4-heptylcyclohexyl)-2-pyrimidinyl]-Benzonitrile, 4-(5-(trans-4-heptylcyclohexyl)-2-pyrimidinyl)-EINECS 276-832-5116265-98-6SCHEMBL10357419SCHEMBL11061994DTXSID70888190VJMNQADPCKONIA-UHFFFAOYSA-Ntrans-4-(5-(4-Heptylcyclohexyl)-2-pyrimidinyl)benzonitrile4-{5-[(1s,4r)-4-heptylcyclohexyl]pyrimidin-2-yl}benzonitrileNS00125998
Show more names
trans-4-[5-(4-heptylcyclohexyl)-2-pyrimidyl]benzonitrile4-[5-(4β-Heptylcyclohexan-1α-yl)pyrimidin-2-yl]benzonitrile4-[5-(4α-Heptylcyclohexan-1β-yl)-2-pyrimidinyl]benzonitrileBenzonitrile,4-[5-(trans-4-heptylcyclohexyl)-2-pyrimidinyl]-
trans-4-(5-(4-Heptylcyclohexyl)-2-pyrimidyl)benzonitrile
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 7.6
- Topological polar surface area
- 49.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 443
Physicochemical properties
- Boiling point
- 457.861 · 457.861±37.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.065 · 1.065±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-heptylcyclohexyl)-2-pyrimidinyl]- (72785-10-5)
- 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-heptylcyclohexyl)-2-pyrimidinyl]-: INACTIVE
Suppliers1 total
湖北玖天生物医药科技有限公司027-88013699 17354350817 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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