Methyl 3-ethynyl-4-methylbenzoate

HCID 53403239

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Basic information

CAS: 1255099-13-8
Standard SMILES: C#Cc1cc(C(=O)OC)ccc1C
InChIKey: IJWDCLWLOGCXOQ-UHFFFAOYSA-N
Molecular formula: C11H10O2
Average molar mass: 174.2 g/mol
Monoisotopic mass: 174.06807956

Names & identifiers

Preferred name: Methyl 3-ethynyl-4-methylbenzoate
IUPAC: methyl 3-ethynyl-4-methylbenzoate
English name: METHYL 3-ETHYNYL-4-METHYLBENZATE
Molecular formula: C11H10O2
Molecular weight: 174.2

Names & synonyms

methyl 3-ethynyl-4-methylbenzoate1255099-13-8DTXSID70695149RefChem:354986DTXCID40645898872-847-1METHYL 3-ETHYNYL-4-METHYLBENZATEMFCD17926442Ponatinib Rc 1Benzoic acid, 3-ethynyl-4-methyl-, methyl ester3-Ethynyl-4-methyl-benzoic acid methyl esterPotinibImpurity3

Show more names

(Z)-3-((2-(2-cyanovinyl)-1H-imidazol-5-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide

SCHEMBL11297044SCHEMBL29603322methyl3-ethynyl-4-methylbenzoateIJWDCLWLOGCXOQ-UHFFFAOYSA-Nmethyl 3-ethynyl-4-methyl-benzoateAKOS027254285CS-W000475AS-37984

Database identifiers

CAS: 1255099-13-8
PubChem CID: 53403239
DTXSID: DTXSID70695149
EC Number: 872-847-1

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 236

Physicochemical properties

Boiling point: 273.9 · 273.9±33.0 °C(Predicted)
Density: 1.09 · 1.09±0.1 g/cm3(Predicted)
storage temp.: Store at room temperature
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H302-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；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, P319, P321, P330, 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 CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H315-H302-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P