Methyl 4-ethynylbenzoate

HCID 640163

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 3034-86-4
Standard SMILES: C#Cc1ccc(C(=O)OC)cc1
InChIKey: JPGRSTBIEYGVNO-UHFFFAOYSA-N
Molecular formula: C10H8O2
Average molar mass: 160.17 g/mol
Monoisotopic mass: 160.0524295

Names & identifiers

Preferred name: Methyl 4-ethynylbenzoate
IUPAC: methyl 4-ethynylbenzoate
English name: 4-ETHYNYL-BENZOIC ACID METHYL ESTER
Molecular formula: C10H8O2
Molecular weight: 160.17

Names & synonyms

methyl 4-ethynylbenzoate3034-86-4benzoic acid, 4-ethynyl-, methyl esterDTXSID30348700RefChem:816405DTXCID20299772663-258-9InChI=1/C10H8O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h1,4-7H,2H4-Ethynylbenzoic acid methyl ester4-ETHYNYL-BENZOIC ACID METHYL ESTERmethyl4-ethynylbenzoateMFCD00168820

Show more names

Methyl p-ethynylbenzoateDK7409EOS-62181Methyl-4-Ethylnylbenzoate4-Benzoic acid methyl esterMethyl 4-ethynylbenzoate 95%p-Ethynylbenzoic acid methyl ester4-(Methoxycarbonyl)phenylacetyleneBenzoic acid,4-ethynyl-, Methyl ester

Methyl 4-ethynyl-benzoateBenzoic acid,4-ethynyl-,methyl esterAB042594-EthynylbenzoiBCP07485ETHYL6-METHYL-2-PYRIDINECARBOXYLATE9&SCHEMBL255356SCHEMBL28677170

Database identifiers

CAS: 3034-86-4
PubChem CID: 640163
DTXSID: DTXSID30348700
EC Number: 663-258-9
Nikkaji: J692.385B

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 203

Physicochemical properties

Melting point: 103 · 103-105℃
Boiling point: 239.4 · 239.4±23.0 °C(Predicted)
Density: 1.11 · 1.11±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: powder to crystal
color: White to Orange to Green
Water Solubility: Sparingly soluble in water (0.16 g/L at 25°C).
λmax: 258 nm · 258nm(EtOH)(lit.)
InChI: InChI=1S/C10H8O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h1,4-7H,2H3
InChIKey: JPGRSTBIEYGVNO-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(C#C)C=C1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 22 · 22-26-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2916399090 · 2916399090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.