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4-Nitrotoluene-2-sulfonic Acid Structure

4-Nitrotoluene-2-sulfonic Acid

Chemical Properties

Melting point 135°C
Boiling point 500°C (rough estimate)
Density  1.6040 (rough estimate)
vapor pressure  0Pa at 20℃
refractive index  1.6100 (estimate)
storage temp.  Sealed in dry,Room Temperature
solubility  Methanol (Slightly), Water (Slightly)
form  Solid
pka -1.14±0.33(Predicted)
color  Very Dark Brown
Water Solubility  667g/L at 23℃
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
SMILES C1(S(O)(=O)=O)=CC([N+]([O-])=O)=CC=C1C
CAS DataBase Reference 121-03-9(CAS DataBase Reference)
FDA UNII JBO1Z0PMOH
EPA Substance Registry System Benzenesulfonic acid, 2-methyl-5-nitro- (121-03-9)

Safety

Symbol(GHS) GHS hazard pictograms
Signal wordDanger
Hazard statements H314-H412-H290
Precautionary statements P501-P273-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405
Hazard Codes  Xn
Risk Statements  34-41-43-36-22
Safety Statements  26-36/37/39-39-36/37
RIDADR  3261
RTECS  DB7175000
HS Code  2904.99.4700
HazardClass  8
PackingGroup  III
Hazardous Substances Data 121-03-9(Hazardous Substances Data)
Toxicity rat,LD50,oral,3710mg/kg (3710mg/kg),"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1055, 1986.
NFPA 704:
0
3 0

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