3,5-디니트로살리실알데히드

3,5-디니트로살리실알데히드 · 3,5-DINITROSALICYLALDEHYDE · 3,5-Dinitrosalicylaldehyde 97% · 3,5-DINITRO-2-HYDROXYBENZALDEHYDE · 2-HYDROXY-3,5-DINITROBENZALDEHYDE · 2-formyl-4,6-dinitrobenzen-1-olate · Benzaldehyde, 2-hydroxy-3,5-dinitro- · 2-HYDROXY-3,5-DINITROBENZALDEHYDE 95%

https://huagongshe.com/ko/chemical/75571

식별자 및 물리적 특성

CAS No.	2460-59-5
분자식	C7H4N2O6
평균 분자량	212.12 g/mol
단동위원소 질량	212.00693585 g/mol
SMILES	O=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIKey	FLJXIBHYDIMYRS-UHFFFAOYSA-N
PubChem CID	75571
EC No.	219-551-5
DTXSID	DTXSID4062434
현지명	3,5-디니트로살리실알데히드

화학 및 물리적 성질

XLogP	1.1
극성 표면적	129
수소 결합 공여자 수	1
수소 결합 수용자 수	6
회전 가능 결합 수	1
무거운 원자 수	15
형식 전하	0
복잡도	282
녹는점	68-70 °C(lit.)
끓는 점	301.5±42.0 °C(Predicted)
밀도	1.721±0.06 g/cm3(Predicted)
pKa(산도 계수)	2.06±0.44(Predicted)
용해도	물에 용해됨, 0.6 g/100 mL (18°C).
BRN	1121900
InChI	1S/C7H4N2O6/c10-3-4-1-5(8(12)13)2-6(7(4)11)9(14)15/h1-3,11H
InChIKey	FLJXIBHYDIMYRS-UHFFFAOYSA-N
SMILES	Oc1c(C=O)cc(cc1[N+]([O-])=O)[N+]([O-])=O
EPA	Benzaldehyde, 2-hydroxy-3,5-dinitro- (2460-59-5)

안전 및 규제

GHS 분류	WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): 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 43 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	PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and Categories	Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (100%)
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
운송 번호(UN)	2811
위험 문구(R)	36/37/38
위험 표시	Xi
안전 문구(S)	26-37/39
포장분류	II
위험 등급	6.1(b)Eye Irrit. 2Skin Irrit. 2STOT SE 3
저장 분류	11 - Combustible Solids

용도

It is used to produce 3-(2-hydroxy-3,5-dinitro-phenyl)-propenal with acetaldehyde. 3,5-Dinitrosalicylaldehyde has been used in the preparation of salicyldimine ligand via Schiff base condensation with allyl-substituted aniline, 3-hydroxycoumarins2, chromogenic proteinase substrates and ruthenium(II) chiral Schiff base complexes.