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4-Nitrotoluene-2-sulphonic acid

Catalog Number
ACM121039
Product Name
4-Nitrotoluene-2-sulphonic acid
Structure
CAS
121-03-9
Category
Other Glass and Ceramic Materials
IUPAC Name
2-methyl-5-nitrobenzenesulfonic acid
Molecular Weight
217.2g/mol
Molecular Formula
C7H7NO5S
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)
InChIKey
ZDTXQHVBLWYPHS-UHFFFAOYSA-N
Melting Point
133.5 °C
Solubility
3.07 M;VERY SOL IN WATER, ALCOHOL, ETHER, CHLOROFORM
EC Number
204-445-3
NSC Number
9580
Status
0
Color/Form
PRISMS OR PLATES FROM WATER
Complexity
314
Formal Charge
0
Exact Mass
217.004493g/mol
Monoisotopic Mass
217.004493g/mol
XLogP3
0.9
MeSH Entry Terms
4-nitrotoluene-2-sulfonic acid;p-nitrotoluene-o-sulfonic acid
UNII
JBO1Z0PMOH
Covalently-Bonded Unit Count
1
Heavy Atom Count
14
Rotatable Bond Count
1
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