4,4′-디니트로디페닐 에테르

4,4′-디니트로디페닐에테르 · 4,4'-다이나이트로다이페닐 에테르 · 4,4'-DINITRODIPHENYL에테르 · Bis(4-nitrophenyl) ether · 4,4'-Oxybis(nitrobenzene) · 4,4'-DINITRODIPHENYL OXIDE · SKL686 · 4-NITROPHENYLETHER

https://huagongshe.com/ko/chemical/7568

식별자 및 물리적 특성

CAS No.	101-63-3
분자식	C12H8N2O5
평균 분자량	260.2 g/mol
단동위원소 질량	260.04332136 g/mol
SMILES	O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIKey	MWAGUKZCDDRDCS-UHFFFAOYSA-N
PubChem CID	7568
ChEMBL	CHEMBL2270117
EC No.	202-961-3
DTXSID	DTXSID0026676
현지명	4,4′-디니트로디페닐 에테르

화학 및 물리적 성질

XLogP	3.7
극성 표면적	101
수소 결합 공여자 수	0
수소 결합 수용자 수	5
회전 가능 결합 수	2
무거운 원자 수	19
형식 전하	0
복잡도	290
녹는점	140-145 °C(lit.)
끓는 점	403.46°C (rough estimate)
밀도	1.3933 (rough estimate)
굴절률	1.6360 (estimate)
저장 조건	Sealed in dry,Room Temperature
물리적 상태	powder to crystal
색상	Light yellow to Amber to Dark green
헨리 상수	5.4×103 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI	1S/C12H8N2O5/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H
InChIKey	MWAGUKZCDDRDCS-UHFFFAOYSA-N
SMILES	[O-][N+](=O)c1ccc(Oc2ccc(cc2)[N+]([O-])=O)cc1
EPA	Bis(4-nitrophenyl) ether (101-63-3)

화학적 성질

Light yellow solid

안전 및 규제

GHS 분류	WarningH315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 40 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.
Hazard Classes and Categories	Skin Irrit. 2 (97.5%)Eye Irrit. 2 (97.5%)STOT SE 3 (97.5%)
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
RTECS 번호	KN3450000
독성	mmo-sat 50 mg/plate CRNGDP 6,1811,85
관세 코드	29309090
위험 문구(R)	36/37/38
위험 표시	Xi
안전 문구(S)	26
위험 등급	Eye Irrit. 2Skin Irrit. 2STOT SE 3
저장 분류	11 - Combustible Solids