Methyl 2-Formylbenzoate - CAS 4122-56-9

Catalog:	BB024819
Product Name:	Methyl 2-Formylbenzoate
CAS:	4122-56-9
Synonyms:	2-formylbenzoic acid methyl ester; methyl 2-formylbenzoate

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Computed Properties

IUPAC Name:	methyl 2-formylbenzoate
Description:	Methyl 2-Formylbenzoate (CAS# 4122-56-9) is a useful research chemical.
Molecular Weight:	164.16
Molecular Formula:	C9H8O3
Canonical SMILES:	COC(=O)C1=CC=CC=C1C=O
InChI:	InChI=1S/C9H8O3/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-6H,1H3
InChI Key:	YRMODRRGEUGHTF-UHFFFAOYSA-N
Boiling Point:	220 °C
Density:	1.181 g/cm³
MDL:	MFCD00204231
LogP:	1.28570

Publication Number	Title	Priority Date
WO-2021119753-A1	Compounds	20191218
WO-2021104413-A1	Fused pyridine ring derivative, preparation method therefor, and pharmaceutical use thereof	20191129
WO-2021075538-A1	Method for producing bicyclic phosphoramidite	20191018
US-2021101901-A1	Preparation of pyrazolo[3,4-b]pyridines as antimalarials	20191004
WO-2021067967-A1	Preparation of pyrazolo[3,4-b]pyridines as antimalarials	20191004

PMID	Publication Date	Title	Journal
17705443	20071101	One-pot synthesis of quinoline-based tetracycles by a tandem three-component reaction	Journal of combinatorial chemistry
12737595	20030516	Cobalt-catalyzed one-pot three-component coupling route to beta-acetamido carbonyl compounds: a general synthetic protocol for gamma-lactams	The Journal of organic chemistry

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	177
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	164.047344113
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	164.047344113
Rotatable Bond Count:	3
Topological Polar Surface Area:	43.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2