Benzoic acid, 4-hexyl-, 4-cyanophenyl ester
Basic information
- CAS
50793-85-6- Standard SMILES
CCCCCCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1- InChIKey
DEUWEGPRKHPNKB-UHFFFAOYSA-N- Molecular formula
- C20H21NO2
- Average molar mass
- 307.4 g/mol
- Monoisotopic mass
- 307.15722891
Names & identifiers
- Preferred name
- Benzoic acid, 4-hexyl-, 4-cyanophenyl ester
- IUPAC
- (4-cyanophenyl) 4-hexylbenzoate
- English name
- 4-Cyanophenyl 4-n-hexylbenzoate
- Molecular formula
- C20H21NO2
- Molecular weight
- 307.39
Names & synonyms
50793-85-6Benzoic acid, 4-hexyl-, 4-cyanophenyl esterp-Cyanophenyl p-hexylbenzoateEINECS 256-767-9DTXSID4068583RefChem:118461DTXCID60409094-Cyanophenyl 4-hexylbenzoate4-Cyanophenyl 4-n-hexylbenzoate(4-cyanophenyl) 4-hexylbenzoateMFCD006005064-Cyanophenyl4-hexylbenzoate
Show more names
6CE6CPBp-Cyanophenylp-hexylbenzoate4-CYANOPHENYL 4'-N-HEXYLBENZOATEp-Cyanophenyl-p-n-hexyl benzoate4-Hexylbenzoic acid 4-cyanophenyl4-hexyl-benzoicaci4-cyanophenylester
SCHEMBL4651827DEUWEGPRKHPNKB-UHFFFAOYSA-NRO-CM-1510SBB059180STK048976AKOS001584282NCGC00340005-01AS-60000
Database identifiers
- CAS
50793-85-6- PubChem CID
- 170907
- DTXSID
DTXSID4068583- EC Number
- 256-767-9
- Nikkaji
- J31.508G
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 395
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical diffusion
Physicochemical properties
- Melting point
- 43 · 43-47°C
- storage temp.
- 2 · 2-8°C
- EPA Substance Registry System
- 4 · Benzoic acid, 4-hexyl-, 4-cyanophenyl ester (50793-85-6)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 f · P280f
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 22 · 22-36/37/39
- RIDADR
- 3439 · 3439
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- tsca
- TSCA listed
- ridadr
- 3439
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-36/37/39
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H302
- Precautionary statements
- P280f
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 4-hexyl-, 4-cyanophenyl ester: ACTIVE
Suppliers
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Related reactions
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Compound notes
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