Methyl 4-(2-hydroxypropan-2-yl)benzoate

HCID 18174533

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Basic information

CAS: 50604-12-1
Standard SMILES: COC(=O)c1ccc(C(C)(C)O)cc1
InChIKey: INERTZMRNZLDIB-UHFFFAOYSA-N
Molecular formula: C11H14O3
Average molar mass: 194.23 g/mol
Monoisotopic mass: 194.09429431

Names & identifiers

Preferred name: Methyl 4-(2-hydroxypropan-2-yl)benzoate
IUPAC: methyl 4-(2-hydroxypropan-2-yl)benzoate
English name: methyl 4-(2-hydroxypropan-2-yl)benzoate
Molecular formula: C11H14O3
Molecular weight: 194.23

Names & synonyms

Methyl 4-(2-hydroxypropan-2-yl)benzoate50604-12-1DTXSID70592563RefChem:815896DTXCID60543327864-089-5Benzoic acid, 4-(1-hydroxy-1-methylethyl)-, methyl estermethyl 4-(1-hydroxy-1-methylethyl)benzoate4-(1-hydroxy-1-methyl-ethyl)-benzoic acid methyl esterSCHEMBL548614INERTZMRNZLDIB-UHFFFAOYSA-NDB-101319

Show more names

CS-0093709methyl 4-(1-hydroxy-1-methyl-ethyl)benzoateY14706EN300-1858021

Database identifiers

CAS: 50604-12-1
PubChem CID: 18174533
DTXSID: DTXSID70592563
EC Number: 864-089-5
Nikkaji: J485.121H

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 203

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Boiling point: 305.6 · 305.6±25.0 °C(Predicted)
Density: 1.109 · 1.109±0.06 g/cm3(Predicted)
pka: 14.12 · 14.12±0.29(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H302-H315-H335
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 · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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%)

Safety data

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