Methyl 3-Acetylbenzoate - CAS 21860-07-1

Catalog:	BB017176
Product Name:	Methyl 3-Acetylbenzoate
CAS:	21860-07-1
Synonyms:	3-acetylbenzoic acid methyl ester; methyl 3-acetylbenzoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 3-acetylbenzoate
Description:	Methyl 3-Acetylbenzoate (CAS# 21860-07-1) is a useful research chemical.
Molecular Weight:	178.18
Molecular Formula:	C10H10O3
Canonical SMILES:	CC(=O)C1=CC(=CC=C1)C(=O)OC
InChI:	InChI=1S/C10H10O3/c1-7(11)8-4-3-5-9(6-8)10(12)13-2/h3-6H,1-2H3
InChI Key:	NCNUIUIDKJSGDM-UHFFFAOYSA-N
Appearance:	White to yellow solid
LogP:	1.67580

Publication Number	Title	Priority Date
WO-2021143924-A1	Boric acid derivative	20200119
CN-110627610-A	Method for synthesizing alkyne by catalyzing asymmetric cross coupling	20190829
WO-2021021761-A1	Urea, amide, and substituted heteroaryl compounds for cbl-b inhibition	20190730
WO-2020198537-A1	Modulators of mas-related g-protein receptor x4 and related products and methods	20190328
US-2021032213-A1	Modulators of mas-related g-protein receptor x4 and related products and methods	20190328

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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:	210
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	178.062994177
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	178.062994177
Rotatable Bond Count:	3
Topological Polar Surface Area:	43.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9