Basic information
- CAS
83847-14-7- Standard SMILES
C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1- InChIKey
LNEDNZUQKOGNLJ-UHFFFAOYSA-N- Molecular formula
- C23H23NO5
- Average molar mass
- 393.4 g/mol
- Monoisotopic mass
- 393.15762283
Overview
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Names & identifiers
- Preferred name
- 4-Cyanophenyl-4-(6-(acryloyloxy)hexyloxy)benzoate
- IUPAC
- (4-cyanophenyl) 4-(6-prop-2-enoyloxyhexoxy)benzoate
- English name
- 4-(6-Acryloyloxyhexyloxy)-benzoesure (4-cyanophenylester)
- Molecular formula
- C23H23NO5
- Molecular weight
- 393.43
Names & synonyms
DTXSID2010193754-cyanophenyl-4-(6-(acryloyloxy)hexyloxy)benzoateRefChem:1070551DTXCID00147735183847-14-74-cyanophenyl 4-((6-(acryloyloxy)hexyl)oxy)benzoateMFCD23098829(4-cyanophenyl) 4-(6-prop-2-enoyloxyhexoxy)benzoate4-Cyanophenyl 4-[6-(acryloyloxy)hexyloxy]benzoate4-cyanophenyl 4-{[6-(acryloyloxy)hexyl]oxy}benzoate4-(trans-4-pentylcyclohexyl)phenyl acrylateE75680
Show more names
RM23VE6OPEPN4-Cyanophenol 4-(6-acryloyloxyhexyloxy)benzoate4-Cyanophenyl 4'-(6-acryloyloxyhexyloxy)benzoate6-[4-(4-Cyanophenoxycarbonyl)phenoxy]hexyl acrylate4[4[6-Acryloxyhex-1-yl)oxyphenyl]carboxy-benzonitrile4-Cyanophenyl 4-[[6-[(1-oxo-allyloxy)]hexyl]oxy]benzoate4-(6-acryloyloxyhexyloxy)-benzoic acid (4-cyanophenyl ester)
Benzoic acid, 4-[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]-, 4-cyanophenyl ester4-Cyanophenyl 4-[[6-(Acryloyloxy)hexyl]oxy]benzoatebenzoic acid, 4-[[6-[(1-oxo-2-propenyl)oxy]hexyl]oxy]-, 4-cyanophenyl ester4-(6-Acryloyloxyhexyloxy)-benzoesure (4-cyanophenylester)starbld0022915SCHEMBL1961800LNEDNZUQKOGNLJ-UHFFFAOYSA-NBenzoic acid, 4-[[6-[(1-oxo-2-propenyl)oxy]hexyl]oxy]-, 4-cyanophenylester
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 85.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 13
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 565
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical structure
Physicochemical properties
- Boiling point
- 563.1 · 563.1±45.0 °C(Predicted)
- Density
- 1.19 · 1.19
- vapor pressure
- 0 · 0-0Pa at 25-50℃
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- form
- Solid:crystalline
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C23H23NO5/c1-2-22(25)28-16-6-4-3-5-15-27-20-13-9-19(10-14-20)23(26)29-21-11-7-18(17-24)8-12-21/h2,7-14H,1,3-6,15-16H2
- InChIKey
- LNEDNZUQKOGNLJ-UHFFFAOYSA-N
- SMILES
- C(OC1=CC=C(C#N)C=C1)(=O)C1=CC=C(OCCCCCCOC(=O)C=C)C=C1
- LogP
- 4.5 at · 4.5 at 40℃ and pH7
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 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 CategoriesSkin Sens. 1 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses4-(6-Acryloyloxyhexyloxy)-benzoesure (4-cyanophenylester) can be used as an intermediate in organic synthesis, mainly used in laboratory research and development and in the process of chemical and pharmaceutical synthesis.
Upstream & downstream products
Upstream raw materials
Suppliers79 total
苏州道澜生物医药科技有限公司15952404857 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
南京予善化工有限公司025-025-85281586 +86-18105181009 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
湖南嘉航医药科技有限公司85521272 18229978283 · [email protected]
南京林叶化学试剂有限公司13376084917 13376082704 · [email protected]
湖北云镁科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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