4-Nitrobenzenesulfonic acid
Basic information
- CAS
138-42-1- 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
Overview
RN given refers to parent compound
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-nitrobenzene-1-sulfonic acidMFCD000418864-Nitro-benzenesulfonic acidNSC 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 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 279
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitrobenzesulfonic Acids
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)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/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.
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%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
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
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.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
12 records
Compound notes
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