4-(Methylsulfonyl)-2-nitrotoluene - CAS 1671-49-4

Catalog:	BB012361
Product Name:	4-(Methylsulfonyl)-2-nitrotoluene
CAS:	1671-49-4
Synonyms:	1-methyl-4-methylsulfonyl-2-nitrobenzene; 1-methyl-4-methylsulfonyl-2-nitrobenzene

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	1-methyl-4-methylsulfonyl-2-nitrobenzene
Description:	4-(Methylsulfonyl)-2-nitrotoluene (CAS# 1671-49-4) is a useful research chemical.
Molecular Weight:	215.23
Molecular Formula:	C8H9NO4S
Canonical SMILES:	CC1=C(C=C(C=C1)S(=O)(=O)C)[N+](=O)[O-]
InChI:	InChI=1S/C8H9NO4S/c1-6-3-4-7(14(2,12)13)5-8(6)9(10)11/h3-5H,1-2H3
InChI Key:	OXBDLEXAVKAJFD-UHFFFAOYSA-N
Boiling Point:	387.8 °C at 760 mmHg
Density:	1.35 g/cm³
Appearance:	White to off-white needles
MDL:	MFCD00047808
LogP:	2.91070

Publication Number	Title	Priority Date
CN-113457676-A	Catalyst synthesis activation method for generating 2-nitro-4-methylsulfonylbenzoic acid from 2-nitro-4-methylsulfonyltoluene	20210621
CN-113264855-A	Method for preparing 2-nitro-4-methylsulfonylbenzoic acid by catalytic oxidation	20210510
CN-213761655-U	A original paper mixing arrangement for processing of 2-nitro-4 methylsulfonylbenzoic acid	20201116
CN-213761756-U	A reation kettle for production of 2-nitro-4 methylsulfonyl benzoic acid	20201116
CN-112300033-A	Device and method for fully and continuously synthesizing 2-nitro-4-methylsulfonylbenzoic acid from 4-methylsulfonyltoluene	20201103

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Related Functional Groups

Nitrogen Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[1170836-25-5]
1-Cyclopentyl-5-nitro-1H-pyrazole
[55877-31-1]
1-Benzofuran-3-carbonitrile
[618-40-6]
1-Methyl-1-phenylhydrazine
[78056-67-4]
2-(1-Benzyl-4-piperidyl)acetonitrile
[916792-07-9]
2-Bromo-4-fluoro-5-methylbenzonitrile

GHS Hazard Statement:	H302: Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P201, P202, P261, P264, P270, P272, P273, P280, P281, P301+P312, P302+P352, P308+P313, P321, P330, P333+P313, P363, P405, and P501
Signal Word:	Warning

Complexity:	313
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	215.02522894
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	215.02522894
Rotatable Bond Count:	1
Topological Polar Surface Area:	88.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7