Methyl 3-Bromo-5-formylbenzoate - CAS 377734-27-5

Catalog:	BB023407
Product Name:	Methyl 3-Bromo-5-formylbenzoate
CAS:	377734-27-5
Synonyms:	3-bromo-5-formylbenzoic acid methyl ester; methyl 3-bromo-5-formylbenzoate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	methyl 3-bromo-5-formylbenzoate
Description:	Methyl 3-Bromo-5-formylbenzoate (CAS# 377734-27-5) is a useful research chemical.
Molecular Weight:	243.05
Molecular Formula:	C9H7BrO3
Canonical SMILES:	COC(=O)C1=CC(=CC(=C1)C=O)Br
InChI:	InChI=1S/C9H7BrO3/c1-13-9(12)7-2-6(5-11)3-8(10)4-7/h2-5H,1H3
InChI Key:	GFZITIUEBBDMMN-UHFFFAOYSA-N
LogP:	2.04820

Publication Number	Title	Priority Date
WO-2021105091-A1	Novel heteroaryl-triazole compounds as pesticides	20191125
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WO-2020014469-A1	Compositions and methods for the treatment of bacterial infectons	20180711
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AU-2019218256-A1	Heterocyclic P2Y14 receptor antagonists	20180209

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Carbonyl Compounds

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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+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	205
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	241.95786
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	241.95786
Rotatable Bond Count:	3
Topological Polar Surface Area:	43.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3