Basic information
- CAS
18300-87-3- Standard SMILES
CCOC(=O)C(C#N)=Cc1ccc(C)cc1- InChIKey
KKIZDEFOEGGSKX-UHFFFAOYSA-N- Molecular formula
- C13H13NO2
- Average molar mass
- 215.25 g/mol
- Monoisotopic mass
- 215.09462866
Names & identifiers
- Preferred name
- Ethyl alpha-cyano-4-methylcinnamate
- IUPAC
- ethyl 2-cyano-3-(4-methylphenyl)prop-2-enoate
- English name
- α-Cyano-4-methylbenzeneacrylic acid ethyl ester
- Molecular formula
- C13H13NO2
- Molecular weight
- 215.25
Names & synonyms
ethyl alpha-cyano-4-methylcinnamateRefChem:596108665-737-818300-87-3ethyl 2-cyano-3-(4-methylphenyl)prop-2-enoateethyl 2-cyano-3-p-tolylacrylateSCHEMBL8998890KKIZDEFOEGGSKX-UHFFFAOYSA-Nethyl 2-cyano-3-(p-tolyl)prop-2-enoateEthyl 2-cyano-3-(p-tolyl)acrylateα-Cyano-4-methylbenzeneacrylic acid ethyl ester2-Cyano-3-(p-methylphenyl)acrylic acid ethyl ester
Show more names
3-(4-Methylphenyl)-2-cyanopropenoic acid ethyl ester2-(4-Methylbenzylidene)-2-cyanoacetic acid ethyl ester2-Propenoic acid, 2-cyano-3-(4-methylphenyl)-, ethyl ester
Database identifiers
- CAS
18300-87-3- PubChem CID
- 367490
- EC Number
- 665-737-8
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 316
Physicochemical properties
- Melting point
- 93 · 93-94 °C(Solv: ethanol (64-17-5))
- Boiling point
- 348.8 · 348.8±30.0 °C(Predicted)
- Density
- 1.116 · 1.116±0.06 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
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]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers1 total
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
2 records
Compound notes
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