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1-Fluoro-4-(methylsulfonyl)-2-nitrobenzene

1-Fluoro-4-(methylsulfonyl)-2-nitrobenzene - CAS 453-72-5

Catalog:	BB025847
Product Name:	1-Fluoro-4-(methylsulfonyl)-2-nitrobenzene
CAS:	453-72-5
Synonyms:	1-fluoro-4-methylsulfonyl-2-nitrobenzene; 1-fluoro-4-methylsulfonyl-2-nitrobenzene

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	1-fluoro-4-methylsulfonyl-2-nitrobenzene
Description:	1-Fluoro-4-(methylsulfonyl)-2-nitrobenzene (CAS# 453-72-5) is a useful research chemical.
Molecular Weight:	219.19
Molecular Formula:	C7H6FNO4S
Canonical SMILES:	CS(=O)(=O)C1=CC(=C(C=C1)F)[N+](=O)[O-]
InChI:	InChI=1S/C7H6FNO4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
InChI Key:	OUSNDSFSTBZESM-UHFFFAOYSA-N
Boiling Point:	76 °C at 760 mmHg
Density:	1.135 g/cm³
MDL:	MFCD00025066
LogP:	2.74140

Publication Number	Title	Priority Date
CN-111704613-A	Imidazole derivatives and their use as TRPV4 inhibitors	20200623
CN-111704613-B	Imidazole derivatives and their use as TRPV4 inhibitors	20200623
WO-2020104822-A1	Compounds	20181123
CN-113056305-A	Compound (I)	20181123
EP-3883650-A1	Compounds	20181123

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Related Functional Groups

Sulfur Compounds

[123-43-3]
Sulfoacetic acid
[85-47-2]
1-Naphthalenesulfonic acid
[104496-91-5]
2-(Pyridin-2-ylthio)acetohydrazide
[162894-76-0]
2-Hydroxyethane-1-sulfonamide
[72799-34-9]
3-(2-Ethoxyphenyl)-2-Thioxoimidazolidin-4-One
[2039-96-5]
3-(Trimethylsilyl)-1-propanesulfonic acid sodium salt

GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	318
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	219.00015701
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	219.00015701
Rotatable Bond Count:	1
Topological Polar Surface Area:	88.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1