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5-Bromo-7-fluoroisoindolin-1-one

5-Bromo-7-fluoroisoindolin-1-one - CAS 957346-37-1

Catalog:	BB041834
Product Name:	5-Bromo-7-fluoroisoindolin-1-one
CAS:	957346-37-1
Synonyms:	5-bromo-7-fluoro-2,3-dihydroisoindol-1-one; 5-bromo-7-fluoro-2,3-dihydroisoindol-1-one

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	5-bromo-7-fluoro-2,3-dihydroisoindol-1-one
Description:	5-Bromo-7-fluoroisoindolin-1-one (CAS# 957346-37-1) is a useful research chemical.
Molecular Weight:	230.03
Molecular Formula:	C8H5BrFNO
Canonical SMILES:	C1C2=CC(=CC(=C2C(=O)N1)F)Br
InChI:	InChI=1S/C8H5BrFNO/c9-5-1-4-3-11-8(12)7(4)6(10)2-5/h1-2H,3H2,(H,11,12)
InChI Key:	ORSGCYDNFXZYKN-UHFFFAOYSA-N
LogP:	2.16040

Publication Number	Title	Priority Date
WO-2020247496-A1	2,3,5-trisubstituted pyrazolo[1,5-a]pyrimidine compounds	20190604
US-10550105-B2	Pyridazinones as PARP7 inhibitors	20180430
US-2019330194-A1	Pyridazinones as parp7 inhibitors	20180430
US-2020123134-A1	Pyridazinones as parp7 inhibitors	20180430
WO-2019212937-A1	Pyridazinones as parp7 inhibitors	20180430

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	211
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	228.95385
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	228.95385
Rotatable Bond Count:	0
Topological Polar Surface Area:	29.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6