3-Amino-4-hydroxy-5-nitrobenzenesulfonic acid

C₆H₆N₂O₆SCAS 96-93-5234.18 g/mol

Open in Covalent MOL file

Nitro Phenol Primary amine Sulfonic acid

Properties

Molecular formula: C₆H₆N₂O₆S
Molar mass: 234.18 g/mol
Exact mass: 233.9947 Da
Water solubility: soluble
logP: 0.13Crippen estimate
Polar surface area: 143.8 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage77.4% of notifiers
H315 Causes skin irritation16.6% of notifiers
H317 May cause an allergic skin reaction16.1% of notifiers
H319 Causes serious eye irritation17.1% of notifiers

Aggregated from 199 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P332+P317, P333+P317, P337+P317, P362+P364, P363, P405, P501

Identifiers

CAS number

96-93-5

SMILES

Nc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O

InChIKey

RHPXYZMDLOJTFF-UHFFFAOYSA-N

InChI

InChI=1S/C6H6N2O6S/c7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11/h1-2,9H,7H2,(H,12,13,14)

Weigh it out

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

Names and synonyms

12 names

Benzenesulfonic acid, 3-amino-4-hydroxy-5-nitro-
Metanilic acid, 4-hydroxy-5-nitro-
1-Phenol-4-sulfonic acid, 2-amino-6-nitro-
2-Amino-6-nitro-1-phenol-4-sulfonic acid
4-Hydroxy-5-nitrometanilic acid
6-Nitro-2-aminophenol-4-sulfonic acid
3-Amino-5-nitro-4-hydroxybenzenesulfonic acid
2-Amino-6-nitrophenol-4-sulfonic acid
2-Hydroxy-3-nitro-5-sulfoaniline
2-Amino-6-nitro-4-sulfophenol
1-Amino-2-hydroxy-3-nitro-5-benzenesulfonic acid
3-Amino-4-hydroxy-5-nitrobenzene-1-sulfonic acid

Work with 3-Amino-4-hydroxy-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-Amino-3-nitrobenzenesulfonic acid616-84-266 % similar Picramic acid96-91-360 % similar 2-Aminophenol-4,6-disulfonic acid120-98-957 % similar 2-Amino-4-methyl-6-nitrophenol6265-07-257 % similar 2-Amino-4-chloro-6-nitrophenol6358-08-357 % similar Flavianic acid483-84-157 % similar 4-Chloro-3-nitrobenzenesulfonic acid121-18-651 % similar 3-Amino-2-hydroxy-5-sulfobenzoic acid6201-86-150 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Amino-4-nitrophenol-6-sulfonic acid96-67-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook