Ethyl m-toluate - CAS 120-33-2

Catalog:	BB004786
Product Name:	Ethyl m-toluate
CAS:	120-33-2
Synonyms:	ethyl 3-methylbenzoate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 3-methylbenzoate
Description:	Ethyl m-toluate (CAS# 120-33-2) is a useful research chemical.
Molecular Weight:	164.20
Molecular Formula:	C10H12O2
Canonical SMILES:	CCOC(=O)C1=CC(=CC=C1)C
InChI:	InChI=1S/C10H12O2/c1-3-12-10(11)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3
InChI Key:	WSJNYOVBJSOQST-UHFFFAOYSA-N
Boiling Point:	110 °C (20 mmHg)
Density:	1.03 g/cm³
Appearance:	Clear colorless to pale yellow liquid
Storage:	Sealed in dry, Room Temperature
MDL:	MFCD00009114
LogP:	2.17170

Publication Number	Title	Priority Date
WO-2021093795-A1	Rock inhibitor, preparation method therefor and use thereof	20191115
WO-2020155595-A1	Aerobic oxidation system containing sulfinic acid, sulfonic acid or derivatives thereof and photocatalytic oxidation method therefor	20190201
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US-2020127203-A1	Formulation of an organic functional material	20161031

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	154
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	164.083729621
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	164.083729621
Rotatable Bond Count:	3
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1