2-Methyl-5-nitrobenzenesulfonic acid

C₇H₇NO₅SCAS 121-03-9217.19 g/mol

Open in Covalent MOL file

Nitro Sulfonic acid

Properties

Molecular formula: C₇H₇NO₅S
Molar mass: 217.19 g/mol
Exact mass: 217.0045 Da
Melting point: 133.5 °C
Flash point: 133 °C
logP: 1.15Crippen estimate
Polar surface area: 97.5 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed80.1% of notifiers
H314 Causes severe skin burns and eye damage19% of notifiers
H315 Causes skin irritation81% of notifiers
H317 May cause an allergic skin reaction80.1% of notifiers
H318 Causes serious eye damage80.5% of notifiers

Aggregated from 221 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P332+P317, P333+P317, P362+P364, P363, P405, P501

Identifiers

CAS number

121-03-9

SMILES

Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O

InChIKey

ZDTXQHVBLWYPHS-UHFFFAOYSA-N

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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names

Benzenesulfonic acid, 2-methyl-5-nitro-
o-Toluenesulfonic acid, 5-nitro-
p-Nitrotoluene-o-sulfonic acid
PNTOS
4-Nitro-2-toluenesulfonic acid
5-Nitro-o-toluenesulfonic acid
5-Nitro-2-methylbenzenesulfonic acid
NSC 9580

Work with 2-Methyl-5-nitrobenzenesulfonic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4,4′-Dinitro-2,2′-stilbenedisulfonic acid128-42-767 % similar 2-Methyl-5-nitrobenzenesulfonyl chloride121-02-865 % similar 2-Methyl-5-nitrobenzene-1-sulfonamide6269-91-665 % similar 2-Chloro-5-nitrobenzenesulfonic acid96-73-165 % similar 4-Nitroaniline-2-sulfonic acid96-75-365 % similar 2,4-Dinitrobenzenesulfonic acid89-02-164 % similar N,N,2-Trimethyl-5-nitrobenzenesulfonamide433695-36-462 % similar 4-Nitro-o-xylene99-51-458 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Sulfoanthranilic acid3577-63-7 4-Amino-2-sulfobenzoic acid527-76-4 2-Amino-4-sulfobenzoic acid98-43-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook