4-Amino-2,6-Dinitrotoluene

4-Adnt · AKOS B020145 · AKOS BC-0096 · ART-CHEM-BB B020145 · 3,5-dinitro-p-toluidin · 2,4-Dinitro-m-toluidine · 3,5-dinitro-p-toluidine · p-Toluidine, 3,5-dinitro-

https://huagongshe.com/ko/chemical/29574

식별자 및 물리적 특성

CAS No.	19406-51-0
분자식	C7H7N3O4
평균 분자량	197.15 g/mol
단동위원소 질량	197.0436557 g/mol
SMILES	Cc1c([N+](=O)[O-])cc(N)cc1[N+](=O)[O-]
InChIKey	KQRJATLINVYHEZ-UHFFFAOYSA-N
PubChem CID	29574
ChEBI	CHEBI:77424
EC No.	621-857-2
DTXSID	DTXSID8074312

화학 및 물리적 성질

XLogP	1.1
극성 표면적	118
수소 결합 공여자 수	1
수소 결합 수용자 수	5
회전 가능 결합 수	0
무거운 원자 수	14
형식 전하	0
복잡도	222
물질 분류	Nitrogen Compounds -> Other Aromatics (Nitrogen)
증기압	0.00004 [mmHg]
Physical Description	Solid[DOD - USCHPPM]
녹는점	171 °C
끓는 점	382.6±37.0 °C(Predicted)
밀도	1.497±0.06 g/cm3(Predicted)
저장 조건	room temp
pKa(산도 계수)	0.74±0.10(Predicted)
헨리 상수	7.3×103 mol/(m3Pa) at 25℃, Ebert et al. (2023)
EPA	4-Amino-2,6-dinitrotoluene (19406-51-0)

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 7.1% (3 of 42) of reports.DangerH301 (92.9%): Toxic if swallowed [Danger Acute toxicity, oral]P260, P261, P262, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P316, P319, P321, P330, P361+P364, P391, P403+P233, P405, 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.
유해성 요약	Causes excitement and somnolence in oral lethal-dose studies of rats[RTECS] Has been detected in the urine of workers exposed to TNT[EPA - PPRTV] An irritantHarmful by ingestion and inhalationMay induce methemoglobinemia[AccuStandard MSDS] See 2,4,6-Trinitrotoluene and 5-Nitro-2-toluidine. Both chemicals are primary hepatotoxins.
Hazard Classes and Categories	Acute Tox. 3 (92.9%)
유해 작용	Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
RAIS Toxicity Values	0.0001SCREEN Current0.0003PPRTV Current
EPA Provisional Peer-Reviewed Toxicity Values	4-Amino-2,6-Dinitrotoluene1 x 10^-4 mg/kg-day3 x 10^-4 mg/kg-dayPDF DocumentInadequate information to assess carcinogenic potential2020
Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06	7.70e+001.10e+021.90e+005.00e+001.50e-031.00e-04
Hazard Quotient Level 3 or Cancer Risk Level 1E-04	2.30e+013.40e+02

용도

4-Methyl-3,5-dinitroaniline is used in preparation and application of phosphorus-containing flame retardants carrying isocyanate groups.