Basic information
- Standard SMILES
NS(=O)(=O)c1ccccc1- InChIKey
KHBQMWCZKVMBLN-UHFFFAOYSA-N- Molecular formula
- C6H7NO2S
- Average molar mass
- 157.19 g/mol
- Monoisotopic mass
- 157.01974946
Overview
Benzenesulfonamide is a sulfonamide.
Names & identifiers
- Preferred name
- Benzenesulfonamide
- IUPAC
- benzenesulfonamide
- English name
- Benzenesulfonamide
- Molecular formula
- C6H7NO2S
- Molecular weight
- 157.19
Names & synonyms
BENZENESULFONAMIDE98-10-2BenzenesulphonamideBenzosulfonamideBenzolsulfonamideM and B 7973DTXSID1059159RefChem:117717DTXCID8049042202-637-1phenylsulfonamideMFCD00007930
Show more names
BSACL160mandb7973benzsulfamideBenzenesulfomideBenzosuifqnamide
CHEMBL27601benzene sulfonamidephenyl sulfonamideBenzenesulfonyl amineNSC 5341EINECS 202-637-1BRN 1100566benzolsulfonamid
Database identifiers
- CAS
98-10-2- PubChem CID
- 7370
- DTXSID
DTXSID1059159- ChEMBL
CHEMBL27601- ChEBI
CHEBI:191017- EC Number
- 202-637-1
- Nikkaji
- J54.498A
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 68.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 186
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Sulfonamides
PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
Vapor Pressure0.000894 [mmHg]
Physical DescriptionWhite to cream odorless crystalline powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 149 · 149-152 °C (lit.)
- Boiling point
- 315.5 · 315.5±25.0 °C(Predicted)
- Density
- 1.274 · 1.274 (estimate)
- bulk density
- 700 kg/m3 · 700kg/m3
- refractive index
- 1.55 · 1.5500 (estimate)
- Flash point
- 250 °C · 250°C
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 25 mg/mL · methanol: soluble25mg/mL
- pka
- 10.1 · 10.1(at 25℃)
- form
- Powder, Crystals and/or Chunks
- color
- White to off-white
- Water Solubility
- 4.3 g/L · 4.3 g/L (16 ºC)
- BRN
- 1100566 · 1100566
- InChI
- 1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
- InChIKey
- KHBQMWCZKVMBLN-UHFFFAOYSA-N
- SMILES
- NS(=O)(=O)c1ccccc1
- CAS DataBase Reference
- 98 · 98-10-2(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- NIST Chemistry Reference
- Benzenesulfonamide(98-10-2)
- EPA Substance Registry System
- Benzenesulfonamide (98-10-2)
- UNSPSC Code
- 12352111 · 12352111
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P501
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- Safety Statements
- 36 · 36
- WGK Germany
- 3 · 3
- RTECS
- 9380000 · DA9380000
- TSCA
- TSCA listed
- HS Code
- 29350090 · 29350090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
- Toxicity
- 50 orally · LD50 orally in Rabbit: 991 mg/kg
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 167 reports by companies from 4 notifications to the ECHA C&L Inventory.
Danger
H372: Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
Hazard information
Regulatory Information
Chemical: Benzenesulfonamide
Status: Active Update: 08-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32759
Benzenesulphonamide: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes liver function test abnormalities, changes in leukocyte and erythrocyte counts, and weight loss in repeated-dose oral studies of rats; [RTECS] May cause irritation; Harmful by ingestion; [Alfa Aesar MSDS] See N-Butylbenzenesulfonamide. See Sulfanilamide.
Hazard Classes and Categories
Acute Tox. 4 (100%)
Specific target organ toxicity - Repeated exposure - Category 1 (urinary bladder), Category 2 (liver, kidney, lung)
Toxicology
Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DA9380000
- hs_code
- 29350090
- Toxicity
- LD50 orally in Rabbit: 991 mg/kg
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Uses & manufacturing
UsesUsed as an intermediate; [ExPub: ECHA REACH Registrations]
Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
General Manufacturing InformationBenzenesulfonamide: ACTIVE
Applications
UsesBiospecific adsorption of carbonic anhydrase to self-assembled monolayers of alkanethiolates that present benzenesulfonamide groups on gold. Biospecific binding of carbonic anhydrase to mixed sams presenting benzenesulfonamide ligands led to a model system for studying lateral steric effects. Benzenesulfonamide modifications at c-7 of ciprofloxacin change its primary target instreptococcus pneumoniae from topoisomerase iv to gyrase. Polar substitutions in the benzenesulfonamide ring of celecoxib afford a potent 1,5-diarylpyrazole class of COX-2 inhibitors.
UsesBenzenesulfonamide was used to develop analytical method for simultaneous determination of benzotriazole, benzothiazole and benzenesulfonamide contaminants in environmental waters.
Preparation methods
PreparationBenzenesulfonamide is obtained by amination of benzenesulfonyl chloride.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
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Additional notes
DefinitionChEBI: Benzenesulfonamide is a sulfonamide.
Related reactions
466 records
Linked notes
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