Methyl 3-bromo-4,5-difluorobenzoate - CAS 1244642-70-3

Name: Methyl 3-bromo-4,5-difluorobenzoate
Brand: BOC Sciences
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Catalog:	BB059819
Product Name:	Methyl 3-bromo-4,5-difluorobenzoate
CAS:	1244642-70-3
Synonyms:	METHYL 3-BROMO-4,5-DIFLUOROBENZOATE; Benzoic acid, 3-bromo-4,5-difluoro-, methyl ester

Technical Data

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Computed Properties

IUPAC Name:	methyl 3-bromo-4,5-difluorobenzoate
Description:	Methyl 3-bromo-4,5-difluorobenzoate
Molecular Weight:	251.03
Molecular Formula:	C8H5BrF2O2
Canonical SMILES:	COC(=O)C1=CC(=C(C(=C1)Br)F)F
InChI:	InChI=1S/C8H5BrF2O2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,1H3
InChI Key:	KDMXMSNYYICQEL-UHFFFAOYSA-N

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GHS Hazard Statement:	H302 (100%): 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2016012916-A1	1,2,3,5-tetrahydroimidazo[1,2-c]pyrimidine derivatives useful in the treatment of diseases and disorders mediated by lp-pla2	20140722
CA-2835281-A1	Neprilysin inhibitors	20110531
EP-2714648-A1	Neprilysin inhibitors	20110531
EP-2714648-B1	Neprilysin inhibitors	20110531
JP-2014528903-A	Neprilysin inhibitor	20110531
JP-2016047846-A	Neprilysin inhibitor	20110531
JP-5885832-B2	Neprilysin inhibitor	20110531
US-2012308588-A1	Neprilysin inhibitors	20110531
US-8686184-B2	Neprilysin inhibitors	20110531
WO-2012166389-A1	Neprilysin inhibitors	20110531

Complexity:	201
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	249.9441
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	249.9441
Rotatable Bond Count:	2
Topological Polar Surface Area:	26.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7