2-Fluoro-3-nitrobenzaldehyde - CAS 96516-29-9

Catalog:	BB041981
Product Name:	2-Fluoro-3-nitrobenzaldehyde
CAS:	96516-29-9
Synonyms:	2-fluoro-3-nitrobenzaldehyde; 2-fluoro-3-nitrobenzaldehyde

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Computed Properties

IUPAC Name:	2-fluoro-3-nitrobenzaldehyde
Description:	2-Fluoro-3-nitrobenzaldehyde (CAS# 96516-29-9) is a useful research chemical.
Molecular Weight:	169.11
Molecular Formula:	C7H4FNO3
Canonical SMILES:	C1=CC(=C(C(=C1)[N+](=O)[O-])F)C=O
InChI:	InChI=1S/C7H4FNO3/c8-7-5(4-10)2-1-3-6(7)9(11)12/h1-4H
InChI Key:	WLDHPJSICUOHTH-UHFFFAOYSA-N
Boiling Point:	278.767 °C at 760 mmHg
Density:	1.444 g/cm³
Storage:	Inert atmosphere, 2-8 °C
LogP:	2.06960

Publication Number	Title	Priority Date
WO-2021087112-A1	Condensed bi-heterocycles as inhibiting agents for bruton's tyrosine kinase	20191030
DE-102019210983-A1	Increasing the stability of agents for treating keratin material	20190724
WO-2021013420-A1	Increasing the stability of agents for treating keratin material	20190724
CN-108951249-A	A kind of palm single fiber micro-pipe, capillary gas chromatographic column and its preparation and application	20180622
EP-3584244-A1	Substituted alkoxypyridinyl indolsulfonamides	20180620

PMID	Publication Date	Title	Journal
11277772	20010405	Single-step formation of structurally defined bicyclic peptides via S(N)Ar cyclization	Organic letters

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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:	192
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	169.01752115
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	169.01752115
Rotatable Bond Count:	1
Topological Polar Surface Area:	62.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3