Benzoic acid, 4-octyl-, 4-cyanophenyl ester
Basic information
- CAS
50793-86-7- Standard SMILES
CCCCCCCCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1- InChIKey
SWACKDWUUGZDRD-UHFFFAOYSA-N- Molecular formula
- C22H25NO2
- Average molar mass
- 335.4 g/mol
- Monoisotopic mass
- 335.18852904
Names & identifiers
- Preferred name
- Benzoic acid, 4-octyl-, 4-cyanophenyl ester
- IUPAC
- (4-cyanophenyl) 4-octylbenzoate
- English name
- 4-Cyanophenyl 4-octylbenzoate
- Molecular formula
- C22H25NO2
- Molecular weight
- 335.44
Names & synonyms
50793-86-7Benzoic acid, 4-octyl-, 4-cyanophenyl esterp-Cyanophenyl p-octylbenzoateEINECS 256-768-4DTXSID9068584RefChem:118469DTXCID50409104-Cyanophenyl 4-octylbenzoate(4-cyanophenyl) 4-octylbenzoate4-octyl-benzoic acid 4-cyano-phenyl esterSCHEMBL46507174-Cyanophenyl-4'-n-octylbenzoate
Show more names
4-CYANOPHENYL 4'-N-OCTYLBENZOATE4-octyl-benzoicaci4-cyanophenylester4-CYANOPHENYL-4''-N-OCTYLBENZOATE: 99.5%
SWACKDWUUGZDRD-UHFFFAOYSA-NMFCD00799366SBB059182AKOS024389643NS00032149ST51044294
Database identifiers
- CAS
50793-86-7- PubChem CID
- 170908
- DTXSID
DTXSID9068584- EC Number
- 256-768-4
- Nikkaji
- J31.506K
Properties
Computed structural properties
- XLogP
- 7.1
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 10
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 423
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical diffusion
Physicochemical properties
- EPA Substance Registry System
- 4 · Benzoic acid, 4-octyl-, 4-cyanophenyl ester (50793-86-7)
- 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.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 4-octyl-, 4-cyanophenyl ester: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…