Benzenesulfonic acid, 4-methyl-3-nitro-

HCID 66795

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Basic information

CAS: 97-06-3
Standard SMILES: Cc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-]
InChIKey: GJYYWZTYFNSZRP-UHFFFAOYSA-N
Molecular formula: C7H7NO5S
Average molar mass: 217.2 g/mol
Monoisotopic mass: 217.00449332

Names & identifiers

Preferred name: Benzenesulfonic acid, 4-methyl-3-nitro-
IUPAC: 4-methyl-3-nitrobenzenesulfonic acid
English name: 2-NITROTOLUENE-4-SULFONIC ACID
Molecular formula: C7H7NO5S
Molecular weight: 217.2

Names & synonyms

97-06-3Benzenesulfonic acid, 4-methyl-3-nitro-EINECS 202-556-1DTXSID2059146RefChem:564665DTXCID60490164-methyl-3-nitrobenzenesulfonic acid2-Nitro-p-toluenesulphonic acid4-methyl-3-nitrobenzene-1-sulfonic acido-Nitrotoluol-p-sulfosaureSCHEMBL731102SCHEMBL10700954

Show more names

Pazopanib Impurity 1572-NITROTOLUENE-4-SULFONIC ACIDO-NITROTOLUENE-P-SULFONIC ACID2-Nitro-4-Toluene Sulfonic AcidO-NITRO TOLUENE-4-SULPHONIC ACID4-METHYL-3-NITROBENZENSULFONIC ACID4-methyl-3-nitro-benzenesulfonicaci4-METHYL-3-NITROBENZENE SULFONIC ACID4-methyl-3-nitrobenzene sulfonic aicd

4-methyl-3-nitrobenzenesulfonicacidSTK3726814-methyl-3-nitro-benzenesulfonic acidAKOS005447079DB-057661NS00040507ST51059343

Database identifiers

CAS: 97-06-3
PubChem CID: 66795
DTXSID: DTXSID2059146
EC Number: 202-556-1
Nikkaji: J30.520K

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 109 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 314

Physicochemical properties

Melting point: 92 °C · 92°C
Boiling point: 500 °C · 500°C (rough estimate)
Density: 1.604 · 1.6040 (rough estimate)
refractive index: 1.61 · 1.6100 (estimate)
pka: -1.04 · -1.04±0.50(Predicted)
EPA Substance Registry System: 4 · Benzenesulfonic acid, 4-methyl-3-nitro- (97-06-3)
TSCA: TSCA listed

Safety & regulation

Safety data

tsca: TSCA listed

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenesulfonic acid, 4-methyl-3-nitro-: INACTIVE

Applications · 1 item

UsesThe total liquor of 2-Nitrotoluene-4-sulfonic Acid is hydrogenated in situ to give o-toluidine-4-sulfonic acid [618-03-1]. Isolated 2-nitrotoluene-4- sulfonic acid may be converted to 2-nitro-p-toluenesulfonyl chloride [54090-41-4], but the preferred process for [54090-41-4] is chlorosulfonation of 2-nitrotoluene. Reaction of [54090-41-4] with dimethylamine followed by reduction gives 3-amino-4-methyl-N,N-dimethylbenzenesulfonamide [6331-68-6] for use as an azoic diazo component.