5,5''-디티오-비스(2-나이트로벤조 산)

5,5'-Dithiobis(2-nitrobenzoic Acid)

HCID 6254CAS 69-78-3

기본 정보

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: 69-78-3
PubChem CID: 6254
DTXSID: DTXSID5058779
ChEMBL: CHEMBL395814
ChEBI: CHEBI:86228
UNII: 9BZQ3U62JX
EC Number: 200-714-4
Nikkaji: J2.332.125D、J4.870D

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 217 Å²
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)
InChIKey: KIUMMUBSPKGMOY-UHFFFAOYSA-N
SMILES: OC(=O)c1cc(SSc2ccc(c(c2)C(O)=O)[N+]([O-])=O)ccc1[N+]([O-])=O
EPA: 3 · Benzoic acid, 3,3'-dithiobis[6-nitro- (69-78-3)

화학적 성질

Crystalline

안전 및 규제

GHS 분류

GHS Classification · 4건

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 · 2건

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 · 2건

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.

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

北京华美互利生物化工010-56205725 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

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.