4-Nitroquinoline 1-Oxide

4-NITROQUINOLINE 1-OXIDE · NQO · NQNO · 4-nqo · 4-NDQ · 4-NQNO · nitrochin · N-(4-Nitrobenz

식별자 및 물리적 특성

CAS No.	56-57-5
분자식	C9H6N2O3
평균 분자량	190.16 g/mol
단동위원소 질량	190.03784206 g/mol
SMILES	O=[N+]([O-])c1cc[n+]([O-])c2ccccc12
InChIKey	YHQDZJICGQWFHK-UHFFFAOYSA-N
PubChem CID	5955
ChEMBL	CHEMBL127655
ChEBI	CHEBI:16907
EC No.	200-281-1
DTXSID	DTXSID5025780

화학 및 물리적 성질

XLogP	1.1
극성 표면적	71.3
수소 결합 공여자 수	0
수소 결합 수용자 수	3
회전 가능 결합 수	0
무거운 원자 수	14
형식 전하	0
복잡도	229
Color/Form	YELLOW NEEDLES OR PLATES FROM ACETONE
용해도	less than 1 mg/mL at 66 °F (NTP, 1992)아세톤: 투명하거나 흐릿함
녹는점	309 °F (NTP, 1992)154 °C154-156 °C(lit.)
증기압	0.0000026 [mmHg]
Physical Description	Yellowish-brown plates or needles or yellow solid. (NTP, 1992)[HSDB] Yellowish-brown or yellow solidHygroscopic and sensitive to light[CAMEO] Yellow or orange crystalline powder[Alfa Aesar MSDS]
Other Experimental Properties	LOW DEGREE OF ELECTROPHILIC REACTIVITYNITRO GROUP CAN BE REPLACED BY HALOGENS, ALKOXYL, ARYLOXYL, MERCAPTO, & AMINO ACIDS.
끓는 점	325.64°C (rough estimate)
밀도	1.42
굴절률	1.5570 (estimate)
저장 조건	-20°C
물리적 상태	결정질 고체
pKa(산도 계수)	-1.83±0.10(Predicted)
색상	노란색에서 갈색으로
BRN	165756
안정성	안정적인. 흡습성, 감광성. 강한 산화제와 호환되지 않습니다.
InChI	InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H
InChIKey	YHQDZJICGQWFHK-UHFFFAOYSA-N
SMILES	N(C1=CC=N(C2C=CC=CC=21)=O)(=O)=O
EPA	4-Nitroquinoline 1-oxide (56-57-5)

화학적 성질

yellow-brown crystals or powder

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 6% (3 of 50) of reports.DangerH350 (92%): May cause cancer [Danger Carcinogenicity]P203, P280, P318, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 50 reports by companies from 6 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 3 of 50 reports by companies.There are 5 notifications provided by 47 of 50 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
운송 라벨(DOT)	Poison
화재 위험	Flash point data for this compound are not availablehowever, it is probably combustible. (NTP, 1992)
건강 유해성	ACUTE/CHRONIC HAZARDS: This compound may cause irritation. When heated to decomposition it may emit toxic fumes of carbon monoxide, carbon dioxide and nitrogen oxides. (NTP, 1992)
유해성 요약	Mutagenic to human cellsEvidence for carcinogenicity in experimental animals[HSDB] May cause irritation[CAMEO] Increased incidence of congenital abnormalities and tumors observed in offspring of mice[REPROTOX] Causes acute pulmonary edema, dyspnea, and decreased body temperature in subcutaneous lethal-dose studies of rats[RTECS] May cause irritation[Alfa Aesar MSDS]
반응성 그룹	Hydrocarbons, AromaticNitro, Nitroso, Nitrate, and Nitrite Compounds, OrganicOxidizing Agents, Weak
Reactivity Profile	4-NITROQUINOLINE-1-OXIDE reacts with strong oxidizing agents. (NTP, 1992)
Air and Water Reactions	This compound is hygroscopic and light sensitive. Insoluble in water.

용도

4-Nitroquinoline N-Oxide is used in method for constructing animal model of oral mucosal malignancy related to Kras mutation.

일반 설명

Yellowish-brown plates or needles or yellow solid.