Basic information
- CAS
4553-07-5- Standard SMILES
CCOC(=O)C(C#N)c1ccccc1- InChIKey
SXIRJEDGTAKGKU-UHFFFAOYSA-N- Molecular formula
- C11H11NO2
- Average molar mass
- 189.21 g/mol
- Monoisotopic mass
- 189.07897859
Overview
Ethyl phenylcyanoacetate is an alpha-substituted cyanoacetate ester that consists of ethyl cyanoacetate bearing an alpha-phenyl substituent. It is an ethyl ester and an alpha-substituted cyanoacetate ester.
Names & identifiers
- Preferred name
- Ethyl phenylcyanoacetate
- IUPAC
- ethyl 2-cyano-2-phenylacetate
- English name
- Ethyl phenylcyanoacetate
- Molecular formula
- C11H11NO2
- Molecular weight
- 189.21
Names & synonyms
Ethyl phenylcyanoacetateEthyl 2-cyano-2-phenylacetatePhenylcyanoacetic acid ethyl esterEthyl alpha-cyanophenylacetateethyl cyano(phenyl)acetateEthyl alpha-cyano-alpha-phenylacetatealpha-cyanobenzeneacetic acid, ethyl esterAI3-05831CHEBI:51926NSC 362DTXSID101032223EINECS 224-921-4
Show more names
RARECHEM AK ML 0109PhenylethylcyanoacetamideEthylPhenylcyanoacetate>Ethylphenylcyanoacetate,98%Ethyl phenylcyanoacetate 95%Ethyl phenylcyanoacetate,97%Ethylphenylcyanoaceicacidester
RefChem:596374DTXCID401517232224-921-44553-07-5Ethyl cyanophenylacetateMFCD00001866Benzeneacetic acid, alpha-cyano-, ethyl esterethyl-2-phenylcyanoacetate
Database identifiers
- CAS
4553-07-5- PubChem CID
- 95298
- DTXSID
DTXSID101032223- ChEBI
CHEBI:51926- UNII
- WJ2Z34X5XM
- EC Number
- 224-921-4
- Nikkaji
- J122.038A
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 235
Physicochemical properties
- Melting point
- 115 · 115-116 °C
- Boiling point
- 275 °C · 275 °C (lit.)
- Density
- 1.09 g/mL · 1.09 g/mL at 25 °C (lit.)
- refractive index
- 1.5033 · 1.5033-1.5053
- Flash point
- 110 °C · >110°C
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Chloroform, DMSO, Methanol (Slightly)
- form
- Liquid
- color
- Clear colorless to light yellow
- BRN
- 611232 · 611232
- InChI
- 1S/C11H11NO2/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
- InChIKey
- SXIRJEDGTAKGKU-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C(C#N)c1ccccc1
- CAS DataBase Reference
- 4553 · 4553-07-5(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21-36/37/38-20/21/22
- Safety Statements
- 23 · 23-37/39-26
- RIDADR
- 3276 · UN3276
- WGK Germany
- 3 · 3
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269095 · 29269095
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 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
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN3276
- hs_code
- 29269095
- risk_code
- 20/21-36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 23-37/39-26
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Applications
UsesEthyl phenylcyanoacetateis a reagent used for the asymmetric synthesis of(-)-manzacidin A.It is also a useful reagent for C-C bond formation by conjugate additions with vinyl sulfones.
Upstream & downstream products
Upstream raw materials
Suppliers65 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Additional notes
DefinitionChEBI: An alpha-substituted cyanoacetate ester that consists of ethyl cyanoacetate bearing an alpha-phenyl substituent.
Related reactions
15 records
Compound notes
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