Methyl 3-(3-cyanophenyl)prop-2-enoate

HCID 53396017

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Basic information

CAS: 52116-81-1
Standard SMILES: COC(=O)C=Cc1cccc(C#N)c1
InChIKey: BQJYULBYGRTLPZ-UHFFFAOYSA-N
Molecular formula: C11H9NO2
Average molar mass: 187.19 g/mol
Monoisotopic mass: 187.06332853

Names & identifiers

Preferred name: Methyl 3-(3-cyanophenyl)prop-2-enoate
IUPAC: methyl 3-(3-cyanophenyl)prop-2-enoate
English name: 3-(3-CYANO-PHENYL)-ACRYLIC ACID METHYL ESTER
Molecular formula: C11H9NO2
Molecular weight: 187.2

Names & synonyms

methyl 3-(3-cyanophenyl)prop-2-enoateDTXSID00694226RefChem:354658DTXCID7064497552116-81-12-Propenoic acid, 3-(3-cyanophenyl)-, methyl esterSCHEMBL24313BQJYULBYGRTLPZ-UHFFFAOYSA-NMethyl 3-(3-Cyanophenyl)-acrylateXH1154Methyl 3-cyanocinnamatemethyl (E)-3-(3-cyanophenyl)prop-2-enoate

Show more names

3-(3-cyanophenyl)-2-propenoic acid methyl ester

Database identifiers

CAS: 52116-81-1
PubChem CID: 53396017
DTXSID: DTXSID00694226
EC Number: 676-152-2

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 50.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 274

Physicochemical properties

Boiling point: 321.325 · 321.325±25.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.153 · 1.153±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
storage temp.: 2 · 2-8°C
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Danger
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
HS Code: 2926907090 · 2926907090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2926907090
Signal word: Danger
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

UsesMethyl 3-Cyanocinnamate is a reagent in the synthesis and evaluation of analogous diisopropylpyridine acetamides as potent antagonists of Kv1.5 potassium channel.