Registration Dossier

Reference substances

Reference substances

Currently viewing:

General information

Inventory

EC number:
204-445-3
EC name:
4-nitrotoluene-2-sulphonic acid
CAS number:
121-03-9

No inventory information available

Reference substance information

IUPAC name:
2-methyl-5-nitrobenzene-1-sulfonic acid
Synonyms
Names:
Benzenesulfonic acid, 2-methyl-5-nitro-
Identifier:
CAS number
121-03-9
Identifier:
IUPAC name
2-methyl-5-nitro-benzenesulphonic acid
Identifier:
IUPAC name
2-methyl-5-nitro-benzenesulphonic acid
Identifier:
IUPAC name
4-Nitrotoluene-2-sulphonic acid
Identifier:
IUPAC name
4-nitrotoluene-2-sulphonic acid
Identifier:
other: InChl
1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)
Identifier:
other: InChl
1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13) AuxInfo=1/1/N:7,4,3,1,5,2,6,12,13,14,9,10,11,8/E:(9,10)(11,12,13)/CRV:8.5,14.6/rA:14CCCCCCCSOOONOO/rB:s1;d-2;s3;d-4;d-1s5;s5;s6;d8;s8;d8;s2;d12;d12;/rC:2.6226,-3.8119,0;2.6226,-5.3285,0;3.9949,-6.0909,0;5.298,-5.3361,0;5.298,-3.7815,0;3.9644,-3.0114,0;6.6246,-3.0114,0;3.9568,-1.4714,0;5.6336,-1.441,0;3.9187,0,0;2.4777,-1.4944,0;1.3266,-6.1062,0;1.3266,-7.6233,0;0,-5.3285,0;
Identifier:
other: SMILES notation
CC1=CC=C(C=C1S(O)(=O)=O)N(=O)=O
Identifier:
other: SMILES notation
CC1=CC=C(C=C1S(O)(=O)=O)N(=O)=O
Identifier:
other: SMILES notation
c1(cc(ccc1C)[N+](=O)[O-])S(=O)(=O)O
2-methyl-5-nitrobenzenesulfonic acid

CAS information

CAS number:
121-03-9

Molecular and structural information

Molecular formula:
C7H7NO5S
Molecular weight:
217.199
SMILES notation:
Cc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-]
InChl:
InChI=1/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)
Structural formula:
Chemical structure