3-Nitrobenzenesulfonic acid

HCID 7387CAS 98-47-5

Substructure search Find similar structures

Basic information

Standard SMILES: O=[N+]([O-])c1cccc(S(=O)(=O)O)c1
InChIKey: ONMOULMPIIOVTQ-UHFFFAOYSA-N
Molecular formula: C6H5NO5S
Average molar mass: 203.17 g/mol
Monoisotopic mass: 202.98884326

Overview

RN for 3-nitrobenzenesulfonic acid

Names & identifiers

Preferred name: 3-Nitrobenzenesulfonic acid
IUPAC: 3-nitrobenzenesulfonic acid
English name: 3-Nitrobenzenesulfonic acid
Molecular formula: C6H5NO5S
Molecular weight: 203.17

Names & synonyms

3-NITROBENZENESULFONIC ACID98-47-5DTXSID3048079RefChem:95021DTXCID8028050202-671-7m-Nitrobenzenesulfonic acidBenzenesulfonic acid, 3-nitro-3-Nitrobenzenesulphonic acidm-Nitrobenzensulfonic acidKyselina 3-nitrobenzensulfonovaBenzenesulfonic acid, m-nitro-

Show more names

NSC 1662843-nitrophenylsulfonicacidm-nitro-benzenesulfonicacim-Nitrophenylsulfonic acid3-nitro-benzenesulfonicaci3-nitrobenzenesulphonicacidMETA-NITROBENZENESULPHONICACID

3-nitrobenzene-1-sulfonic acidKyselina nitrobenzen-m-sulfonovaMFCD000643833-Nitrophenylsulfonic acidCCRIS 3131EINECS 202-671-7m-nitrobenzene sulfonic acidBRN 0647983

Database identifiers

CAS: 98-47-5
PubChem CID: 7387
DTXSID: DTXSID3048079
ChEMBL: CHEMBL3306825
EC Number: 202-671-7
Nikkaji: J54.506F、J877.310F

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 109 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 287

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Nitrobenzesulfonic Acids

Physical DescriptionCrystalline powder; [TCI America MSDS]

Ionization Efficiency · 6 items

Negative

0.8

10.5

Agilent 6495

Electrospray ionization

ammonia (10nM)

Physicochemical properties

Melting point: 103 · 103-104℃
Density: 1.637 · 1.637
refractive index: 1.538 · 1.5380 (estimate)
Water Solubility: Completely soluble in water
form: solid
pka: -1.21 · -1.21±0.18(Predicted)
color: White to Light yellow
CAS DataBase Reference: 98 · 98-47-5(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
EPA Substance Registry System: 3 · Benzenesulfonic acid, 3-nitro- (98-47-5)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P301+P330+P331
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39
RIDADR: 2305 · 2305
RTECS: 7190000 · DB7190000
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: II
HS Code: 2904990090 · 2904990090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (66.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P337+P317, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazards SummaryA mild skin and severe eye irritant; [RTECS] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract; [TCI America MSDS] See Trinitrobenzenesulfonic acid. See Sodium 3-nitrobenzenesulfonate.

Hazard Classes and CategoriesSkin Corr. 1B (66.7%)

Toxicology

Adverse EffectsDermatotoxin - Skin burns.

Safety data

tsca: TSCA listed
rtecs: DB7190000
ridadr: 2305
hs_code: 2904990090
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
safety_code: 26-36/37/39
hazard_class: 8
packing_group: II
Hazard statements: H314
Precautionary statements: P260-P280-P301+P330+P331

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenesulfonic acid, 3-nitro-: ACTIVE

Applications · 2 items

UsesOrganic synthesis. The sodium salt is a protective antireduction agent.

Uses3-Nitrobenzenesulfonic acid is used primarily as a mild oxidizing agent or as a precursor for colorant intermediates. In the former case it is used in processing certain anthraquinone intermediates (e.g., amination of anthraquinone-1-sulfonic acid to give 1- aminoanthraquinone) or as a dye-printing auxiliary to obtain resist effects with, for example, vat dyes. Reduction of 3-nitrobenzenesulfonic acid (usually as a liquor) to the important metanilic acid is achieved with iron or by catalytic hydrogenation. The alternative reduction with zinc and alkali or with sodium amalgam yields hydrazobenzene-3,3'-disulfonic acid, which rearranges to benzidine-2,2' - disulfonic acid [117-61-3] on treatment with acid.