기본 정보
- 표준 SMILES
NS(=O)(=O)c1ccccc1- InChIKey
KHBQMWCZKVMBLN-UHFFFAOYSA-N- 분자식
- C6H7NO2S
- 평균 분자량
- 157.19 g/mol
- 단동위원소 질량
- 157.01974946
개요
Benzenesulfonamide is a sulfonamide.
이름 및 식별자
- 우선 이름
- Benzenesulfonamide
- IUPAC
- benzenesulfonamide
- 현지명
- 벤젠설폰아미드
- 영어명
- Benzenesulfonamide
- 분자식
- C6H7NO2S
- 분자량
- 157.19
이름 및 동의어
BENZENESULFONAMIDE98-10-2BenzenesulphonamideBenzosulfonamideBenzolsulfonamideM and B 7973DTXSID1059159RefChem:117717DTXCID8049042202-637-1phenylsulfonamideMFCD00007930
이름 더 보기
벤젠설폰아마이드벤젠설폰아미드벤젠술폰아미드BSACL160mandb7973benzsulfamideBenzenesulfomideBenzosuifqnamide
CHEMBL27601benzene sulfonamidephenyl sulfonamideBenzenesulfonyl amineNSC 5341EINECS 202-637-1BRN 1100566benzolsulfonamid
데이터베이스 식별자
- CAS
98-10-2- PubChem CID
- 7370
- DTXSID
DTXSID1059159- ChEMBL
CHEMBL27601- ChEBI
CHEBI:191017- EC Number
- 202-637-1
- Nikkaji
- J54.498A
물성
구조 계산 물성
- XLogP
- 0.3
- 극성 표면적
- 68.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 186
실험 및 물리화학적 성질
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]
물리화학적 성질
- 녹는점
- 149 · 149-152 °C (lit.)
- 끓는 점
- 315.5 · 315.5±25.0 °C(Predicted)
- 밀도
- 1.274 · 1.274 (estimate)
- 굴절률
- 1.55 · 1.5500 (estimate)
- 인화점
- 250 °C · 250°C
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 25 mg/mL · 메탄올: 가용성25mg/mL
- 산도 계수 (pKa)
- 10.1 · 10.1(at 25℃)
- 물리적 상태
- 분말, 결정 및/또는 덩어리
- 색상
- 흰색에서 황백색까지
- 수용성
- 4.3 g/L · 4.3g/L(16℃)
- 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
- NIST
- Benzenesulfonamide(98-10-2)
- EPA
- Benzenesulfonamide (98-10-2)
화학적 성질
white to off-white granular crystalline powder. insoluble in water, soluble in ethanol and ether. soluble in alkali.
안전 및 규제
GHS 분류
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]
유해성 정보
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)
독성 정보
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.
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DA9380000
- 독성
- LD50 orally in Rabbit: 991 mg/kg
- HS 번호
- 29350090
- risk_code
- 22
- hazard_code
- Xn
- safety_code
- 36
- 기존화학 물질
- KE-02592
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
UsesUsed as an intermediate; [ExPub: ECHA REACH Registrations]
Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
General Manufacturing InformationBenzenesulfonamide: ACTIVE
응용 분야
용도Biospecific 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.
제조 방법
Benzenesulfonamide is obtained by amination of benzenesulfonyl chloride.
상·하류 제품 정보
상류 원료
하류 제품
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