기본 정보
- CAS
10199-89-0- 표준 SMILES
O=[N+]([O-])c1ccc(Cl)c2nonc12- InChIKey
IGHBXJSNZCFXNK-UHFFFAOYSA-N- 분자식
- C6H2ClN3O3
- 평균 분자량
- 199.55 g/mol
- 단동위원소 질량
- 198.9784686
개요
4-chloro-7-nitrobenzofurazan is a benzoxadiazole that is 2,1,3-benzoxadiazole which is substituted at position 4 by chlorine and at position 7 by a nitro group. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor, a fluorescent probe, a fluorochrome and an EC 3.6.1.3 (adenosinetriphosphatase) inhibitor. It is a C-nitro compound, an organochlorine compound and a benzoxadiazole.
이름 및 식별자
- 우선 이름
- NBD-Cl
- IUPAC
- 4-chloro-7-nitro-2,1,3-benzoxadiazole
- 영어명
- 4-Chloro-7-nitrobenzofurazan
- 분자식
- C6H2ClN3O3
- 분자량
- 199.55
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
10199-89-0- PubChem CID
- 25043
- DTXSID
DTXSID2064995- ChEMBL
CHEMBL1743207- ChEBI
CHEBI:78878- UNII
- EQF2794IRE
- EC Number
- 233-496-4
- Nikkaji
- J76.301B
물성
구조 계산 물성
- XLogP
- 1.6
- 극성 표면적
- 84.7 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 222
물리화학적 성질
- 녹는점
- 97 · 97-99 °C(lit.)
- 끓는 점
- 333.1 · 333.1±45.0 °C(Predicted)
- 밀도
- 2.0589 · 2.0589 (rough estimate)
- 굴절률
- 1.581 · 1.5810 (estimate)
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- 메탄올, 디메틸설폭사이드, 디메틸포름아미드 및 클로로포름에 용해됩니다.
- 물리적 상태
- 결정성 분말
- 산도 계수 (pKa)
- -5.65 · -5.65±0.50(Predicted)
- 색상
- 노란색에서 밝은 갈색까지
- 수용성
- 녹는
- BRN
- 614212 · 614212
- InChI
- InChI=1S/C6H2ClN3O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H
- InChIKey
- IGHBXJSNZCFXNK-UHFFFAOYSA-N
- SMILES
- N1=C2C([N+]([O-])=O)=CC=C(Cl)C2=NO1
- EPA
- 2 · 2,1,3-Benzoxadiazole, 4-chloro-7-nitro- (10199-89-0)
화학적 성질
yellow to light brown crystalline powder
안전 및 규제
GHS 분류
GHS Classification
Danger
H301 (23.2%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P301+P317, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 164 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzofurazan, 4-chloro-7-nitro-
2,1,3-Benzoxadiazole, 4-chloro-7-nitro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DF8002400
- ridadr
- UN 2811 6.1/PG 3
- HS 번호
- 29349990
- risk_code
- 22-36/38
- hazard_code
- Xn,Xi
- safety_code
- 36/37/39
- F 고인화성물질
- 10-21
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)
용도 및 제조
응용 분야
용도4-Chloro-7-nitrobenzofurazan is nonfluorescent until it reacts with primary or secondary amines to produce a fluorescent product. 4-Chloro-7-nitrobenzofurazan has been extensively used as a derivatizing reagent for chromatography analysis of amino acids and low molecular weight amines.
일반 설명4-Chloro-7-nitrobenzofurazan (NBD-Cl) is a highly sensitive chromogenic and fluorogenic reagent. It is reported to react spontaneously with trans-1-methoxy-3-(trimethylsilyloxy)-1,3-butadiene (Danishefsky′s diene), to afford regioselectively the silyl enol ether, via normal electron-demand Diels-Alder (NEDDA) reaction. A study of the molecular structure, vibrational spectra and NBO (Natural Bond Orbital) analysis of NBD–Cl has been undertaken. Its utility as a pre-column derivatization agent has been examined.
상·하류 제품 정보
하류 제품
공급사100 곳
추가 설명
정의ChEBI: A benzoxadiazole that is 2,1,3-benzoxadiazole which is substituted at position 4 by chlorine and at position 7 by a nitro group.
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