4-Nitrophenethyl alcohol

2-(4-NITROPHENYL)ETHANOL · 4-NITROPHENETHYL ALCOHOL · AKOS 90322 · AURORA KA-7063 · 4-Nitrophenethanol · p-Nitrophenylethanol · 4-nitrobenzeneethanol · 4-nitro-benzeneethano

https://huagongshe.com/ko/chemical/7494

식별자 및 물리적 특성

CAS No.	100-27-6
분자식	C8H9NO3
평균 분자량	167.16 g/mol
단동위원소 질량	167.05824315 g/mol
SMILES	O=[N+]([O-])c1ccc(CCO)cc1
InChIKey	IKMXRUOZUUKSON-UHFFFAOYSA-N
PubChem CID	7494
ChEMBL	CHEMBL1485974
EC No.	202-835-8
DTXSID	DTXSID7025764

화학 및 물리적 성질

XLogP	1.1
극성 표면적	66.1
수소 결합 공여자 수	1
수소 결합 수용자 수	3
회전 가능 결합 수	2
무거운 원자 수	12
형식 전하	0
복잡도	147
용해도	less than 0.1 mg/mL at 64 °F (NTP, 1992)에 용해됨클로로포름, 메탄올 (약간 용해됨)
끓는 점	351 °F at 16 mmHg (NTP, 1992)177 °C16 mm Hg(lit.)
녹는점	144 to 147 °F (NTP, 1992)59-62 °C(lit.)
Physical Description	P-nitrophenethyl alcohol appears as yellow needles (from aqueous methanol) or orange solid. (NTP, 1992)
밀도	1.2917 (rough estimate)
굴절률	1.5570 (estimate)
저장 조건	Sealed in dry,Room Temperature
물리적 상태	고체
pKa(산도 계수)	14.57±0.10(Predicted)
색상	흰색에서 밝은 갈색까지
용해도	18°C에서 <0.01g/100mL
BRN	1866148
안정성	안정적인. 타기 쉬운. 강한 산화제, 강한 염기와 호환되지 않습니다.
InChI	1S/C8H9NO3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,10H,5-6H2
InChIKey	IKMXRUOZUUKSON-UHFFFAOYSA-N
SMILES	OCCc1ccc(cc1)[N+]([O-])=O
NIST	Benzeneethanol, 4-nitro-(100-27-6)
EPA	4-Nitrobenzeneethanol (100-27-6)

화학적 성질

yellow to orange crystalline powder

안전 및 규제

GHS 분류	WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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.
규제 정보	Chemical: Benzeneethanol, 4-nitro-
기타 안전 정보	Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
화재 위험	Flash point data for this chemical are not availablehowever, it is probably combustible. (NTP, 1992)
건강 유해성	SYMPTOMS: Structurally similar chemicals may cause methemoglobinemia. (NTP, 1992)
반응성 그룹	Alcohols and PolyolsNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity Profile	A nitrated alcohol. Flammable and/or toxic gases are generated by the combination of alcohols with alkali metals, nitrides, and strong reducing agents. They react with oxoacids and carboxylic acids to form esters plus water. Oxidizing agents convert them to aldehydes or ketones. Alcohols exhibit both weak acid and weak base behavior. They may initiate the polymerization of isocyanates and epoxides.
Air and Water Reactions	Insoluble in water.
Hazard Classes and Categories	Acute Tox. 4 (100%)Eye Irrit. 2A (100%)
소화	Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
응급 처치

용도

4-Nitro-benzeneethanol is a useful synthetic intermediate. It can be used to synthesize N-phenylethylindole carboxamides as SAR study of allosteric modulators of CB1 receptor. It can also be used to prepare 2-aza-2''-deoxyinosine-containing oligodeoxyribonucleotide duplexes.

일반 설명

Yellow needles (from aqueous methanol) or orange solid.