Basic information
- CAS
89-02-1- Standard SMILES
O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1- InChIKey
OVOJUAKDTOOXRF-UHFFFAOYSA-N- Molecular formula
- C6H4N2O7S
- Average molar mass
- 248.17 g/mol
- Monoisotopic mass
- 247.97392164
Overview
2,4-dinitrobenzenesulfonic acid is the arenesulfonic acid that is benzenesulfonic acid with two nitro substituents in the 2- and 4-positions. It is an arenesulfonic acid and a C-nitro compound. It is a conjugate acid of a 2,4-dinitrobenzenesulfonate.
Names & identifiers
- Preferred name
- 2,4-Dinitrobenzenesulfonic acid
- IUPAC
- 2,4-dinitrobenzenesulfonic acid
- English name
- 2,4-DINITROBENZENESULFONIC ACID
- Molecular formula
- C6H4N2O7S
- Molecular weight
- 248.17
Names & synonyms
2,4-Dinitrobenzenesulfonic acid89-02-1BENZENESULFONIC ACID, 2,4-DINITRO-2,4-Dinitrophenylsulfonic acidDTXSID008591513WF0U675G6NSC-163960CHEBI:53070NSC-152110RefChem:82570DTXCID30197371201-876-9
Show more names
NSC 152110NSC 163960(O2N)2C6H3SO3H2,4-DINITROBENZOSULFONIC ACID2,4-dinitro-benzenesulfonicacikyselina2,4-dinitrobenzensulfonova
2,4-Dinitrobenzenesulphonic acidDNBSAKyselina 2,4-dinitrobenzensulfonova2,4-dinitrobenzene-1-sulfonic acidDNBS2,4-dinitrobenzene-1-sulphonic acidWLN: WSQR BNW DNW2,4-DNBSA
Database identifiers
- CAS
89-02-1- PubChem CID
- 6959
- DTXSID
DTXSID00859151- ChEMBL
CHEMBL3303302- ChEBI
CHEBI:53070- UNII
- 3WF0U675G6
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 154 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 389
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitros, Aromatic
Physical DescriptionDihydrate: Orange-yellow odorless solid; [Fisher Scientific MSDS]
Physicochemical properties
- Melting point
- 95 · 95-98 °C(lit.)
- Density
- 1.745 · 1.745 (estimate)
- refractive index
- 1.643 · 1.6430 (estimate)
- storage temp.
- 2 · Storage temp. 2-8°C
- form
- solid
- pka
- -2.21 · -2.21±0.50(Predicted)
- Appearance
- White to off-white Solid
- Water Solubility
- Soluble in methanol (2.5% w/v), slightly soluble in water.
- CAS DataBase Reference
- 89 · 89-02-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
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 (83.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P332+P317, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards Summary
Intravenous LD50 (mouse) = 320 mg/kg; A mild skin and eye irritant; Causes other GI changes, inflammation, ulceration of large intestine, and changes in spleen weight in acute rectal toxic-dose studies of rats; [RTECS] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Fisher Scientific MSDS] See m-Dinitrobenzene.
Hazard Classes and CategoriesSkin Corr. 1B (83.3%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DB6500000
- ridadr
- UN 1759 8/PG 2
- risk_code
- 34
- Signal word
- Warning
- Symbol(GHS)
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenesulfonic acid, 2,4-dinitro-: ACTIVE
Applications
UsesReduction of 2,4-Dinitrobenzenesulfonic Acid gives the colorant intermediate 1,3-diaminobenzene-4-sulfonic acid [88-63-1] as an alternative to the sulfonation of m-phenylenediamine.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers38 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Related reactions
2 records
Compound notes
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