3-Bromo-5-formylbenzoic Acid - CAS 398119-27-2

Catalog:	BB055351
Product Name:	3-Bromo-5-formylbenzoic Acid
CAS:	398119-27-2
Synonyms:	3-Bromo-5-formylbenzoic Acid; 3-Formyl-5-bromobenzoic Acid; 5-Bromo-3-formylbenzoic Acid

Technical Data

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Computed Properties

IUPAC Name:	3-bromo-5-formylbenzoic acid
Description:	3-Bromo-5-formylbenzoic acid
Molecular Weight:	229.03
Molecular Formula:	C8H5BrO3
Canonical SMILES:	C1=C(C=C(C=C1C(=O)O)Br)C=O
InChI:	InChI=1S/C8H5BrO3/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-4H,(H,11,12)
InChI Key:	NQFXEXFUWOVHGW-UHFFFAOYSA-N

Publication Number	Title	Priority Date
WO-2021216592-A1	Lox enzyme inhibiting methods and compositions	20200421
WO-2019157417-A1	Heterocyclic p2y14 receptor antagonists	20180209
AU-2019218256-A1	Heterocyclic P2Y14 receptor antagonists	20180209
CN-111868036-A	Heterocyclic ring P2Y14Receptor antagonists	20180209
EP-3749651-A1	Heterocyclic p2y14 receptor antagonists	20180209
US-2021047293-A1	Heterocyclic p2y14 receptor antagonists	20180209
JP-2021512898-A	Heterocyclic P2Y14 receptor antagonist	20180209
EP-2875021-B1	Beta amino acid derivatives as integrin antagonists	20120718
US-2014038910-A1	Beta Amino Acid Derivatives as Integrin Antagonists	20120718
US-9085606-B2	Beta amino acid derivatives as integrin antagonists	20120718

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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	193
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	227.94221
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	227.94221
Rotatable Bond Count:	2
Topological Polar Surface Area:	54.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6