Methyl 5-Bromo-2-formylbenzoate - CAS 1016163-89-5

Catalog:	BB000568
Product Name:	Methyl 5-Bromo-2-formylbenzoate
CAS:	1016163-89-5
Synonyms:	5-bromo-2-formylbenzoic acid methyl ester; methyl 5-bromo-2-formylbenzoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 5-bromo-2-formylbenzoate
Description:	Methyl 5-Bromo-2-formylbenzoate (CAS# 1016163-89-5) is a useful research chemical.
Molecular Weight:	243.05
Molecular Formula:	C9H7BrO3
Canonical SMILES:	COC(=O)C1=C(C=CC(=C1)Br)C=O
InChI:	InChI=1S/C9H7BrO3/c1-13-9(12)8-4-7(10)3-2-6(8)5-11/h2-5H,1H3
InChI Key:	ZYGJVCDDZZSSEE-UHFFFAOYSA-N
Storage:	Inert atmosphere, 2-8 °C
LogP:	2.04820

Publication Number	Title	Priority Date
WO-2021119753-A1	Compounds	20191218
WO-2021105072-A1	1,8-naphthyridin-2-one compounds for the treatment of autoimmune disease	20191126
WO-2020228436-A1	Aromatic ring or heteroaromatic ring derivatives, preparation method therefor and use thereof	20190510
WO-2019233941-A1	Tetrahydro-1 h-pyrazino[2,1 -ajisoindolylquinoline compounds for the treatment of autoimmune disease	20180605
AU-2019280728-A1	Tetrahydro-1 H-pyrazino[2,1 -ajisoindolylquinoline compounds for the treatment of autoimmune disease	20180605

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Related Functional Groups

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:	3