3-Fluoro-2-nitrobenzonitrile - CAS 1000339-52-5

Catalog:	BB000010
Product Name:	3-Fluoro-2-nitrobenzonitrile
CAS:	1000339-52-5
Synonyms:	3-fluoro-2-nitrobenzonitrile; 3-fluoro-2-nitrobenzonitrile

Technical Data

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Computed Properties

IUPAC Name:	3-fluoro-2-nitrobenzonitrile
Description:	3-Fluoro-2-nitrobenzonitrile (CAS# 1000339-52-5) is a useful research chemical.
Molecular Weight:	166.11
Molecular Formula:	C7H3FN2O2
Canonical SMILES:	C1=CC(=C(C(=C1)F)[N+](=O)[O-])C#N
InChI:	InChI=1S/C7H3FN2O2/c8-6-3-1-2-5(4-9)7(6)10(11)12/h1-3H
InChI Key:	QKPJBJJXAQKHSR-UHFFFAOYSA-N
Storage:	Sealed in dry, Room Temperature
MDL:	MFCD09864664
LogP:	2.12878

Publication Number	Title	Priority Date
TW-201942115-A	Substituted quinazolines and pyridopyrimidine derivatives as anticancer drugs	20180201
US-10662204-B2	Substituted quinazoline and pyridopyrimidine derivatives useful as anticancer agents	20180201
US-2019233440-A1	Substituted Quinazoline and Pyridopyrimidine Derivatives Useful as Anticancer Agents	20180201
WO-2019150305-A1	Substituted quinazoline and pyridopyrimidine derivatives useful as anticancer agents	20180201
EP-3746435-A1	Substituted quinazoline and pyridopyrimidine derivatives useful as anticancer agents	20180201

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Related Functional Groups

Nitrogen Compounds

[89908-23-6]
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2-Bromo-4-fluoro-5-methylbenzonitrile
[158387-00-9]
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[5071-96-5]
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[1129-37-9]
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[614-16-4]
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GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P311, P312, P321, P322, P330, P361, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	229
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	166.01785550
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	166.01785550
Rotatable Bond Count:	0
Topological Polar Surface Area:	69.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6