CAS 4891-38-7 Phenylpropynoic acid methyl ester (HCID 138378)

Names & identifiers

Preferred name: Phenylpropynoic acid methyl ester
IUPAC: methyl 3-phenylprop-2-ynoate
English name: METHYL PHENYLPROPIOLATE
Molecular formula: C10H8O2
Molecular weight: 160.17

Names & synonyms

Methyl phenylpropiolate4891-38-7Phenylpropynoic acid methyl esterDTXSID10197637RefChem:861821DTXCID70120128628-345-8Methyl 3-phenylpropiolatemethyl 3-phenylprop-2-ynoateMFCD000416852-Propynoic acid, 3-phenyl-, methyl esterMethy phenylpropiolate

Show more names

methylphenylpropynoateMETHYL-(PHENYLPROPIOLAT)MethylPhenylpropargylateMethyl 3-phenylpropynoateMethylPhenylpropiolate>

Methyl PhenylpropargylatePhenylpropiolic Acid Methyl EsterMethylphenYLpropaLATEMethyl phenylpropynoatePropiolic acid, phenyl-, methyl esterSCHEMBL124863Propiolic acid, 3-phenyl-, methyl esterSY049409

Database identifiers

CAS: 4891-38-7
PubChem CID: 138378
DTXSID: DTXSID10197637
EC Number: 628-345-8
Nikkaji: J45.120G

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 212

Physicochemical properties

Melting point: 26 °C · 26°C
Boiling point: 109 · 109-112 °C/2 mmHg (lit.)
Density: 1.086 g/mL · 1.086 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.5590(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
form: Liquid After Melting
color: Clear colorless to pale yellow
BRN: 472813 · 472813
InChI: 1S/C10H8O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,1H3
InChIKey: JFGWPXKGINUNDH-UHFFFAOYSA-N
SMILES: COC(=O)C#Cc1ccccc1
CAS DataBase Reference: 4891 · 4891-38-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 29163900 · 29163900
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 29163900
risk_code: 36/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
Precautionary statements: P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313

Chemistry & industry

Applications

UsesMethyl phenylpropiolate may be used in the synthesis of:bicyclohexadienescis-methyl cinnamate(E)-alkyl 3-(dialkoxyphosphoryl)-3-phenylacrylate derivatives

General DescriptionOrganoiron carbonyl complexes are obtained by reacting methyl phenylpropiolate with Fe2(CO)9.