Methyl 2-Bromo-3-formylbenzoate - CAS 750585-94-5

Catalog:	BB035230
Product Name:	Methyl 2-Bromo-3-formylbenzoate
CAS:	750585-94-5
Synonyms:	2-bromo-3-formylbenzoic acid methyl ester; methyl 2-bromo-3-formylbenzoate

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Computed Properties

IUPAC Name:	methyl 2-bromo-3-formylbenzoate
Description:	Methyl 2-Bromo-3-formylbenzoate (CAS# 750585-94-5) is a useful research chemical compound.
Molecular Weight:	243.05
Molecular Formula:	C9H7BrO3
Canonical SMILES:	COC(=O)C1=CC=CC(=C1Br)C=O
InChI:	InChI=1S/C9H7BrO3/c1-13-9(12)7-4-2-3-6(5-11)8(7)10/h2-5H,1H3
InChI Key:	CNQNIZZOOUMRHI-UHFFFAOYSA-N
LogP:	2.04820

Publication Number	Title	Priority Date
AU-2016285483-A1	Inhibitors of indoleamine 2,3-dioxygenase	20150702
AU-2016285483-B2	Inhibitors of indoleamine 2,3-dioxygenase	20150702
CA-2990335-A1	Inhibitors of indoleamine 2,3-dioxygenase	20150702
EP-3317287-A1	Inhibitors of indoleamine 2,3-dioxygenase	20150702
EP-3317287-B1	Inhibitors of indoleamine 2,3-dioxygenase	20150702

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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:	1.9