1-Fluoro-2-nitrobenzene - CAS 1493-27-2

Name: 1-Fluoro-2-nitrobenzene
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB010396
Product Name:	1-Fluoro-2-nitrobenzene
CAS:	1493-27-2
Synonyms:	Benzene, 1-fluoro-2-nitro-; 2-Fluoro-1-nitrobenzene; 2-Fluoronitrobenzene; 2-Nitro-1-fluorobenzene; 2-Nitrofluorobenzene; 3-Fluoro-2-nitrobenzene; 4-Fluoro-3-nitrobenzene; NSC 51869; o-Fluoronitrobenzene; o-Nitrofluorobenzene

Technical Data

IUPAC Name:	1-fluoro-2-nitrobenzene
Description:	1-Fluoro-2-nitrobenzene (CAS# 1493-27-2) is an intermediate in the synthetic preparations of various pharmaceutical goods.
Molecular Weight:	141.10
Molecular Formula:	C6H4FNO2
Canonical SMILES:	C1=CC=C(C(=C1)[N+](=O)[O-])F
InChI:	InChI=1S/C6H4FNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H
InChI Key:	PWKNBLFSJAVFAB-UHFFFAOYSA-N
Boiling Point:	86-87°C
Melting Point:	-6°C
Purity:	95%
Density:	1.3291 g/cm3
Solubility:	Soluble in Chloroform, Ethyl Acetate (Slightly), Methanol
Appearance:	Clear Yellow to Brownish Liquid
Storage:	Store at 2-8°C
MDL:	MFCD00007048
LogP:	2.25710
Vapor Pressure:	0.29 [mmHg]

GHS Hazard Statement:	H301 (76.33%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P260, P261, P262, P264, P270, P271, P280, P301+P310, P302+P350, P302+P352, P304+P340, P305+P351+P338, P310, P312, P314, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
22534557	20120801	Spectroscopic analysis (FT-IR/FT-Raman) and molecular structure investigation on m-fluoronitrobenzene using hybrid computational calculations	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
22175234	20120215	Click modification in the N6 region of A3 adenosine receptor-selective carbocyclic nucleosides for dendrimeric tethering that preserves pharmacophore recognition	Bioconjugate chemistry
21993258	20111215	Spectroscopic, electronic structure and natural bond orbital analysis of o-fluoronitrobenzene and p-fluoronitrobenzene: a comparative study	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
21955946	20111201	Experimental (FT-IR, FT-Raman) and theoretical (HF and DFT) investigation and HOMO and LUMO analysis on the structure of p-fluoronitrobenzene	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
21417418	20110506	The kinetics and mechanisms of aromatic nucleophilic substitution reactions in liquid ammonia	The Journal of organic chemistry

Complexity:	134
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	141.02260653
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	141.02260653
Rotatable Bond Count:	0
Topological Polar Surface Area:	45.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7