Basic information
- CAS
5292-53-5- Standard SMILES
CCOC(=O)C(=Cc1ccccc1)C(=O)OCC- InChIKey
VUWPIBNKJSEYIN-UHFFFAOYSA-N- Molecular formula
- C14H16O4
- Average molar mass
- 248.27 g/mol
- Monoisotopic mass
- 248.10485899
Names & identifiers
- Preferred name
- Diethyl (phenylmethylene)malonate
- IUPAC
- diethyl 2-benzylidenepropanedioate
- English name
- DIETHYL BENZYLIDENEMALONATE
- Molecular formula
- C14H16O4
- Molecular weight
- 248.27
Names & synonyms
Diethyl benzylidenemalonateDiethyl benzalmalonateEthyl benzylidenemalonateDiethyl (phenylmethylene)malonateBenzylidenemalonic acid diethyl esterMalonic acid, benzylidene-, diethyl esterAI3-02423EINECS 226-137-8DTXSID30200975EC 226-137-8NSC 1272.beta.,.beta.-Diethoxycarbonylstyrene
Show more names
Ethyl benzalmalonateBenzalmalonic acid diethylb,b-DiethoxycarbonylstyreneDiethyl benzylidene malonatBENZALMALONIC ACID ETHYL ESTER
RefChem:133378beta,beta-DiethoxycarbonylstyreneDTXCID60123466226-137-8VUWPIBNKJSEYIN-UHFFFAOYSA-N5292-53-5Diethyl 2-benzylidenemalonatediethyl 2-benzylidenepropanedioate
Database identifiers
- CAS
5292-53-5- PubChem CID
- 94751
- DTXSID
DTXSID30200975- ChEMBL
CHEMBL1496422- UNII
- T3XFN6T8WY
- EC Number
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 294
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
LogP3.13
Physicochemical properties
- Melting point
- 28 · 28-31°C
- Boiling point
- 215 · 215-217 °C/30 mmHg (lit.)
- Density
- 1.107 g/mL · 1.107 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.536(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- color
- Colorless to Yellow
- Water Solubility
- Insoluble in water.
- BRN
- 528894 · 528894
- Dielectric constant
- 8 · 8.0(0℃)
- InChI
- 1S/C14H16O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
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, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 02-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18800
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29173990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 23-24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H312-H319-H332
- REACH Registrations
- Active
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesDiethyl benzylidenemalonate is used as a pharmaceutical intermediate. It is also involved in the Conjugate addition of cyanide ion to arylidenemalonic esters provides a useful route to arylsuccinic acids.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers76 total
南京波普生物医药研发有限公司025-87138562 18951783565 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Related reactions
18 records
Compound notes
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