4-Nitrobenzenesulfonic acid

HCID 8740CAS 138-42-1

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Basic information

Standard SMILES: O=[N+]([O-])c1ccc(S(=O)(=O)O)cc1
InChIKey: SPXOTSHWBDUUMT-UHFFFAOYSA-N
Molecular formula: C6H5NO5S
Average molar mass: 203.17 g/mol
Monoisotopic mass: 202.98884343

Names & identifiers

Preferred name: 4-Nitrobenzenesulfonic acid
IUPAC: 4-nitrobenzenesulfonic acid
English name: 4-Nitrobenzenesulfonic acid
Molecular formula: C6H5NO5S
Molecular weight: 203.17

Names & synonyms

4-NITROBENZENESULFONIC ACID138-42-1Benzenesulfonic acid, 4-nitro-p-Nitrobenzenesulfonic acid4-Nitrobenzenesulfonatep-Nitrophenylsulfonic acid4-Nitrobenzenesulphonic acidBenzenesulfonic acid, p-nitro-F26NQB9BJENSC-5376DTXSID3059682p-NBS

Show more names

4-NITROBENZENESULFONIC ACID HYDRATEZidovudine impurity Jp-Nitrobenzenesulfonicp-Nitrobenzenesulfonate4-nitro-benzenesulfonicaci

para-nitrobenzenesulfonateRefChem:525925DTXCID7034462205-329-54-Nitro-benzenesulfonic acid4-nitrobenzene-1-sulfonic acidMFCD00041886NSC 5376

Database identifiers

CAS: 138-42-1
PubChem CID: 8740
DTXSID: DTXSID3059682
UNII: F26NQB9BJE
EC Number: 205-329-5
Nikkaji: J184.411C、J343.205J

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 109 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 279

Experimental & physicochemical properties

Physical DescriptionNearly white solid; [Acros Organics MSDS]

Physicochemical properties

Melting point: 105 · 105-112 °C
Density: 1.548 · 1.548 (estimate)
refractive index: 1.538 · 1.5380 (estimate)
storage temp.: -20 °C · -20°C Freezer, Under inert atmosphere
solubility: DMSO (Slightly, Sonicated), Water (Slightly)
pka: -1.38 · -1.38±0.50(Predicted)
form: Crystalline Powder
color: Beige to yellow-orange
Water Solubility: 476 g/L · 476g/L(100.5 ºC)
CAS DataBase Reference: 138 · 138-42-1(CAS DataBase Reference)
FDA UNII: 26 NQB9BJE · F26NQB9BJE
EPA Substance Registry System: 4 · Benzenesulfonic acid, 4-nitro- (138-42-1)
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 314 · H314-H335
Precautionary statements: 280 · P280-P309+P311
Hazard Codes: Xi,C
Risk Statements: 36 · 36/37/38
Safety Statements: 37 · 37/39-26
RIDADR: 2305 · UN 2305 (NITROBENZENESULPHONIC ACID)
Hazard Note: Corrosive/Irritant
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29049090 · 29049090
Limited Quantities: 1 Kg · 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H317 (33.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (66.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P260, P261, P264, P264+P265, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P333+P317, P362+P364, 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Acros Organics MSDS] See 2-Methyl-5-nitrobenzenesulfonic acid, 3-Nitrobenzenesulfonic acid, and Sodium 3-nitrobenzenesulfonate.

Hazard Classes and CategoriesSkin Corr. 1B (100%)；Skin Sens. 1 (33.3%)；Eye Dam. 1 (66.7%)

Toxicology

Adverse EffectsDermatotoxin - Skin burns.；Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.

Safety data

tsca: TSCA listed
ridadr: UN 2305 (NITROBENZENESULPHONIC ACID)
hs_code: 29049090
risk_code: 36/37/38
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi,C
hazard_note: Corrosive/Irritant
safety_code: 37/39-26
hazard_class: 8
packing_group: II
Hazard statements: H314-H335
Limited Quantities: 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Precautionary statements: P280-P309+P311

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenesulfonic acid, 4-nitro-: ACTIVE

Applications

Uses4-Nitrobenzenesulfonic acid is less important than the ortho and meta isomers because sulfanilic acid and its derivatives are readily available from aniline and acetanilide.

Uses4-Nitrobenzenesulfonic acid is used in the preparation of diaryl compounds as antiviral agents.