CAS 2025-40-3 alpha-Cyanocinnamic acid ethyl ester (HCID 668187)

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Basic information

CAS: 2025-40-3
Standard SMILES: CCOC(=O)/C(C#N)=C/c1ccccc1
InChIKey: KCDAMWRCUXGACP-DHZHZOJOSA-N
Molecular formula: C12H11NO2
Average molar mass: 201.22 g/mol
Monoisotopic mass: 201.07897859

Names & identifiers

Preferred name: alpha-Cyanocinnamic acid ethyl ester
IUPAC: ethyl (E)-2-cyano-3-phenylprop-2-enoate
English name: alpha-Cyanocinnamic acid ethyl ester
Molecular formula: C12H11NO2
Molecular weight: 201.22

Names & synonyms

2169-69-9Ethyl 2-Cyano-3-phenylacrylatealpha-Cyanocinnamic acid ethyl ester(E)-Ethyl 2-cyano-3-phenylacrylateethyl (E)-2-cyano-3-phenylprop-2-enoateethyl (2E)-2-cyano-3-phenylprop-2-enoateMFCD00009137(E)-2-Cyano-3-phenyl-acrylic acid ethyl esterEthyl (E)-2-cyano-3-phenylacrylateCinnamic acid, alpha-cyano-, ethyl ester2-Propenoic acid, 2-cyano-3-phenyl-, ethyl ester(E)-Ethyl 2-Cyano-3-phenyl-2-propenoate

Show more names

Ethyl 2-cyanocinnamateEthyl αAURORA KA-3351-CyanocinnamateRARECHEM AK ML 0016-Thioglucopyranoside-BromoethylglyoxalateEthyl α-CyanocinnaMateETHYL-A-CYANOCINNAMATEETHYL ALPHA-CYANOCINNAMATE

ethyl (E)-2-cyano-3-phenyl-prop-2-enoateEthyl alpha-cyano-beta-phenylcinnamateEthyl .alpha.-cyanocinnamateEthyl trans-alpha-cyanocinnamate2-Cyano-3-phenylacrylic Acid Ethyl EsterNSC 8904EINECS 217-972-9Ethyl |A-Cyanocinnamate

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 50.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 292

Physicochemical properties

Melting point: 51 · 51-53 °C(lit.)
Boiling point: 188 °C15 · 188 °C15 mm Hg(lit.)
Density: 1.1076 · 1.1076
refractive index: 1.5033 · 1.5033 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Store at room temperature
solubility: soluble in Methanol
form: powder to crystal
color: White to Light yellow
EPA Substance Registry System: 2 · 2-Propenoic acid, 2-cyano-3-phenyl-, ethyl ester (2025-40-3)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501
Hazard Codes

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.