Ethyl 2-cyano-3-(4-fluorophenyl)-2-propenoate
Basic information
- CAS
18861-57-9- Standard SMILES
CCOC(=O)C(C#N)=Cc1ccc(F)cc1- InChIKey
OSTPLWBGNXWIBG-UHFFFAOYSA-N- Molecular formula
- C12H10FNO2
- Average molar mass
- 219.21 g/mol
- Monoisotopic mass
- 219.06955672
Names & identifiers
- Preferred name
- Ethyl 2-cyano-3-(4-fluorophenyl)-2-propenoate
- IUPAC
- ethyl 2-cyano-3-(4-fluorophenyl)prop-2-enoate
- English name
- ETHYL ALPHA-CYANO-4-FLUOROCINNAMATE 97
- Molecular formula
- C12H10FNO2
- Molecular weight
- 219.21
Names & synonyms
EINECS 242-633-7Ethyl 2-cyano-3-(4-fluorophenyl)-2-propenoateDTXSID801252448RefChem:594329DTXCID501070885242-633-7Ethyl 2-cyano-3-(4-fluorophenyl)acrylateEthyl 2-cyano-4'-fluorocinnamate947739-65-3CBMicro_013744SCHEMBL7466439Ethyl 2-Cyano-4''-fluorocinnamate
Show more names
ethyl α-cyano-4-fluorocinnamateETHYL ALPHA-CYANO-4-FLUOROCINNAMATE 97α-Cyano-4-fluorobenzeneacrylic acid ethyl ester4-Fluorobenzylidenecyanoacetic acid ethyl esterEthyl α-cyano-4-fluorocinnamate, CAS 18861-57-9JR-8948, Ethyl alpha-cyano-4-fluorocinnamate, 97%2-Cyano-3-(4-fluorophenyl)propenoic acid ethyl ester
AKOS025393515PS-78862-cyano-3-(4-fluoro-phenyl)-acrylic acid ethyl esterF0016-0041
Database identifiers
- CAS
18861-57-9- PubChem CID
- 86796
- DTXSID
DTXSID801252448- EC Number
- 242-633-7
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 321
Physicochemical properties
- Melting point
- 96 · 96-100 °C (lit.)
- Boiling point
- 330.7 · 330.7±32.0 °C(Predicted)
- Density
- 1.212 · 1.212±0.06 g/cm3(Predicted)
- InChI
- 1S/C12H10FNO2/c1-2-16-12(15)10(8-14)7-9-3-5-11(13)6-4-9/h3-7H,2H2,1H3/b10-7+
- InChIKey
- OSTPLWBGNXWIBG-JXMROGBWSA-N
- SMILES
- CCOC(=O)\C(=C\c1ccc(F)cc1)C#N
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P501
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- Safety Statements
- 36 · 36
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 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 2926907090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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