4-Cyanophenyl trans-4-(4-heptylcyclohexyl)benzoate
Basic information
- CAS
81930-18-9- Standard SMILES
CCCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)CC1- InChIKey
GPXWKSACSYMTQN-UHFFFAOYSA-N- Molecular formula
- C27H33NO2
- Average molar mass
- 403.6 g/mol
- Monoisotopic mass
- 403.2511293
Names & identifiers
- Preferred name
- 4-Cyanophenyl trans-4-(4-heptylcyclohexyl)benzoate
- IUPAC
- (4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
- English name
- 4-Cyano-phenyl-4'-trans-heptylcyclohexylbenzoate
- Molecular formula
- C27H33NO2
- Molecular weight
- 403.56
Names & synonyms
81930-18-94-CYANOPHENYL TRANS-4-(4-HEPTYLCYCLOHEXYL)BENZOATE(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate4-(4-heptylcyclohexyl)benzoic acid (4-cyanophenyl) esterSCHEMBL11335753DTXSID606085464-CYANOPHENYL 4-(4-HEPTYLCYCLOHEXYL)BENZOATE4-Cyano-phenyl-4'-trans-heptylcyclohexylbenzoate4-Cyanophenyl-4'-trans-n-heptylcyclohexylbenzoatetrans-4-(4-Heptylcyclohexyl)benzoic acid 4-cyanophenyl esterBenzoic acid, 4-(4-heptylcyclohexyl)-, 4-cyanophenyl ester, trans- (9CI)
Database identifiers
- CAS
81930-18-9- PubChem CID
- 20544641
- DTXSID
DTXSID60608546
Properties
Computed structural properties
- XLogP
- 9.1
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 10
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 540
Physicochemical properties
- Boiling point
- 551.6 · 551.6±43.0 °C(Predicted)
- Density
- 1.08 · 1.08
Chemistry & industry
Applications
UsesIntermediates of Liquid Crystals
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Related reactions
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Compound notes
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