5,5''-디티오-비스(2-나이트로벤조 산)
5,5'-Dithiobis(2-nitrobenzoic Acid)
데이터를 보충하는 중입니다. 잠시 후 페이지를 새로 고치면 최신 내용을 볼 수 있습니다
기본 정보
- CAS
69-78-3- 표준 SMILES
O=C(O)c1cc(SSc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-]- InChIKey
KIUMMUBSPKGMOY-UHFFFAOYSA-N- 분자식
- C14H8N2O8S2
- 평균 분자량
- 396.4 g/mol
- 단동위원소 질량
- 395.97220722
개요
Dithionitrobenzoic acid is an organic disulfide that results from the formal oxidative dimerisation of 2-nitro-5-thiobenzoic acid. An indicator used to quantify the number or concentration of thiol groups. It has a role as an indicator. It is a nitrobenzoic acid and an organic disulfide.
이름 및 식별자
- 우선 이름
- 5,5'-Dithiobis(2-nitrobenzoic Acid)
- IUPAC
- 5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid
- 현지명
- 5,5''-디티오-비스(2-나이트로벤조 산)
- 영어명
- 5,5′-Dithiobis(2-nitrobenzoic acid)
- 분자식
- C14H8N2O8S2
- 분자량
- 396.35
이름 및 동의어
69-78-3DTNB5,5'-Dithiobis(2-nitrobenzoic acid)Ellman's ReagentDithionitrobenzoic acidBenzoic acid, 3,3'-dithiobis[6-nitro-Dithiobisnitrobenzoic acid3,3'-Dithiobis(6-nitrobenzoic acid)Ellmans reagentEllman Reagent2,2'-Dinitro-5,5'-dithiodibenzoic acid2,2'-Dinitro-5,5'-dithiodibenzoesaeure
이름 더 보기
3,3'-디티오-비스(6-나이트로벤조산)5,5''-디티오-비스(2-나이트로벤조산)3,3'-디티오-비스(6-나이트로벤조산)5,5'Ellmanns5,5&priMeEllmsn'sreagentELLMANS' REAGENTellmann's reagent
9BZQ3U62JXDTXSID5058779BENZOIC ACID, 3,3'-DITHIOBIS(6-NITRO-BA-2767CHEBI:862283,3'-Dithiobis[6-nitrobenzoic Acid]5,5'-dithiobis[2-nitrobenzoic acid]Reagent, Ellman's
데이터베이스 식별자
- CAS
물성
구조 계산 물성보충 중
- XLogP
- 2.7
- 극성 표면적
- 217 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 528
실험 및 물리화학적 성질
Chemical ClassesDyes -> Indicator Dyes
Physical DescriptionYellow solid; [Merck Index] Light yellow powder; [Sigma-Aldrich MSDS]
물리화학적 성질
- 녹는점
- 240 · 240-245 °C (dec.)(lit.)
- 끓는 점
- 671.9 · 671.9±55.0 °C(Predicted)
- 밀도
- 1.67 · 1.67
- 굴절률
- 1.69 · 1.6900 (estimate)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 8 mg/mL · ethanol: 8mg/mL
- 물리적 상태
- 노란색 고체
- 산도 계수 (pKa)
- 1.57 · 1.57±0.25(Predicted)
- 색상
- 연한 노란색에서 밝은 노란색까지
- 수용성
- 물과 에탄올에 용해됩니다.
- Merck
- 14 · 14,3551
- BRN
- 1896821 · 1896821
- 안정성
- 안정적인. 강염기, 강산화제와 호환되지 않습니다.
- InChI
- 1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzoic acid, 3,3'-dithiobis[6-nitro-
Benzoic acid, 3,3'-dithiobis[6-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntraperitoneal LD50 (mouse) = 2,080 mg/kg; [RTECS] A skin and strong eye irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DG9650000
- HS 번호
- 29309070
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 기존화학 물질
- KE-12731
- F 고인화성물질
- 10
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationChemical agents that react with SH groups. This is a chemically diverse group that is used for a variety of purposes. Among these are enzyme inhibition, enzyme reactivation or protection, and labelling.
용도 및 제조
UsesUsed as an indicator of thiols, cholinesterase, and other enzymes; [Merck Index]
General Manufacturing InformationBenzoic acid, 3,3'-dithiobis[6-nitro-: ACTIVE
응용 분야
용도5,5′-Dithiobis(2-nitrobenzoic acid) is a water soluble reagent mainly used for the derivatization of sulfhydryl groups.
일반 설명5,5′-Dithiobis(2-nitrobenzoic acid) is also called DTNB or Ellman′s reagent. It is a water soluble reagent, which interacts with thiol groups, and can be used conveniently at neutral pH. Thiolate anion (RS-) reacts with Ellman′s reagent (DTNB2-), to produce 2-nitro-5-thiobenzoate anion (TNB2-) and one mixed disulfide (R-S-TNB-). TNB2- has a high molar absorption coefficient, and absorbs at 412nm. This absorption is independent of pH, at pH> 7.3.
추가 설명
정의ChEBI: An organic disulfide that results from the formal oxidative dimerisation of 2-nitro-5-thiobenzoic acid. An indicator used to quantify the number or concentration of thiol groups.
관련 반응
16건
화합물 노트
불러오는 중…