파라-디니트로 벤젠

1,4-다이나이트로벤젠 · 1,4-디니트로벤젠 · P-디니트로벤젠 · 파라-디니트로벤젠 · P-DINITROBENZENE · p-dinitro-benzen · 1,4-Dinitrobenzol · nsc3809

식별자 및 물리적 특성

CAS No.	100-25-4
분자식	C6H4N2O4
평균 분자량	168.11 g/mol
단동위원소 질량	168.01710661 g/mol
SMILES	O=[N+]([O-])c1ccc([N+](=O)[O-])cc1
InChIKey	FYFDQJRXFWGIBS-UHFFFAOYSA-N
PubChem CID	7492
ChEMBL	CHEMBL349400
ChEBI	CHEBI:51398
EC No.	202-833-7
DTXSID	DTXSID0021836
현지명	파라-디니트로 벤젠

화학 및 물리적 성질

XLogP	1.5
극성 표면적	91.6
수소 결합 공여자 수	0
수소 결합 수용자 수	4
회전 가능 결합 수	0
무거운 원자 수	12
형식 전하	0
복잡도	165
물질 분류	Nitrogen Compounds -> Nitros, AromaticReactive agents - 4th degree
SpringerMaterials Properties	15N nuclear magnetic resonance spectrum
LogP(분배 계수)	log Kow= 1.461.46/1.491.6
밀도	1.625 at 64.4 °F (USCG, 1999) - Denser than waterwill sink1.625 @ 18 °C/4 °C1.6 g/cm³1.631.625 g/mL at 25 °C(lit.)
Color/Form	White crystalsColorless to yellow monoclinic needlesPale white or yellow, crystalline or solid.
용해도	0.01 % (NIOSH, 2024)Sol in acetone, benzene1 g dissolves in 12,500 ml cold water, 555 ml boiling water, 300 ml alcoholsparingly soluble in chloroform, and ethyl acetate.In water, 69 mg/l @ 25 °C.Solubility in water: none0.01%알코올: 300ml에 1g이 녹습니다.
Corrosivity	Liquid dinitrobenzene will attack some forms of plastics, rubber, and coatings. /Dinitrobenzene, all isomers/
인화점	302 °F (USCG, 1999)150 °C
끓는 점	570.2 °F at 760 mmHg (USCG, 1999)297 °C299 °C570 °F183.4 °C34 mm Hg(lit.)
Decomposition	When heated to decomposition it emits toxic fumes of /nitrogen oxides/.
녹는점	343.4 °F (USCG, 1999)174 °C173-174 °C343 °F170-173 °C(lit.)
증기 밀도	5.8 (air= 1 at boiling point of dinitrobenzene) /Dinitrobenzene, all isomers/Relative vapor density (air = 1): 5.8
증기압	2.25 x 10-4 mmHg at 35 °C (Hine et al., 1963)
굴절률	1.725 (589.3 nm)
저장 조건	Store below +30°C.
물리적 상태	결정 또는 분말
색상	황토색에서 오렌지색으로
용해도	물에 용해됩니다. (0.8g/L), 20°C에서.
비열	Cp(crystal): 1.19 J/(g·K), at 25℃
Merck	14,3273
BRN	1105828
헨리 상수	4.79(x 10-7 atmm3/mol) at 35 °C (approximate - calculated from water solubility and vapor pressure)
안정성	안정적이지만 충격에 민감할 수 있습니다. 가열하면 폭발할 수 있음. 산화제, 강염기, 질산, 많은 금속, 산화주석과 호환되지 않습니다.
InChI	1S/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H
InChIKey	FYFDQJRXFWGIBS-UHFFFAOYSA-N
SMILES	[O-][N+](=O)c1ccc(cc1)[N+]([O-])=O
EPA	p-Dinitrobenzene (100-25-4)

화학적 성질

light yellow powder

안전 및 규제

GHS 분류	DangerH300: Fatal if swallowed [Danger Acute toxicity, oral]P260, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P320, P321, P330, P361+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)H300+H310+H330 (68.6%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P260, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P337+P317, P361+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
규제 정보	Chemical: Benzene, 1,4-dinitro-Hazard Traits - Reproductive Toxicity1,4-Dinitrobenzene: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
운송 라벨(DOT)	Poison
화재 위험	Special Hazards of Combustion Products: When heated to decomposition toxic fumes of oxides of nitrogen released.Combustible. Gives off irritating or toxic fumes (or gases) in a fire. Finely dispersed particles form explosive mixtures in air.
건강 유해성	INHALATION OR INGESTION: Headache, vertigo, nausea, vomiting, diarrhea, fever, rapid weak pulse, decreased blood pressure, cyanosis, exhaustion, hepatomegaly, jaundice, albuminurea, hematuria, visual scotomata, amblyopia and nystagmus. EYES: Irritation. SKIN: Stains skin yellowif skin contact is prolonged, can be absorbed into blood causing same symptoms as for inhalation. (USCG, 1999)
유해성 요약	Methemoglobinemia, liver injury, and visual impairment (central scotomas) have been reported in exposed workers. Listed in table of Industrial Chemicals for Which Methemoglobin Formation is the Principal Cause of Toxicity[ACGIH] An eye and respiratory tract irritantCan induce methemoglobinemia and have effects on the liver[ICSC]The major hazards encountered in the use and handling of 1,4-dinitrobenzene stem from its toxicologic properties and explosivity. Toxic by all routes (ie, inhalation, ingestion, dermal absorption), exposure to this colorless-to yellow, crystalline substance may occur from its production or use in the synthesis of dyes and as a camphor substitute in cellulose nitrate. Effects from exposure may include headache, nausea, vision impairment, contact burns to the skin and eyes, cardiac arrhythmias, methemaglobinemia, cyanosis, hepatic injury, and respiratory failure. Effects may be delayed for up to 1-4 hours. OSHA has established a time-weighted-average (TWA) exposure limit of 1 mg/cu m, with a skin designation. In activities and situations where over-exposure may occur, where a positive pressure self-contained breathing apparatus and chemical protective clothing which is specifically recommended by the shipper or manufacturer. No skin should be exposed. If contact should occur, irrigate exposed eyes with copious amounts of tepid water for at least 15 minutes, and wash exposed skin with soap and water. Contaminated clothing and sho es should be removed and left at the site for cleaning or disposal. While 1,4-dinitrobenzene does not ignite easily, it may explode by impact, contact with strong oxidizers, or heat under confinement that will permit high pressure build-up. For fires involving this substance, extinguish with dry chemical, CO2, water spray, fog, regular foam (for dinitrobenzene solution), or alcoh ol foam (for dinitrobenzene solid). Evacuate area of massive fire, and fight from as far a distance as possible. 1,4-Dinitrobenzene may be shipped via air, rail, road, and water, in containers bearing the label, "Poison." This substance should be stored away from heat, sparks, flames, and other sources of ignition,protected from physical damage, and separated from oxidizers, combustibles, metals (eg, tin and zinc), and caustics. For small dry spills of this substance, use a clean shovel to place material into a clean, dry container for later disposal (liquid solutions are taken up with sand or other noncombustible material). Large land spills (liquid solutions) should be diked far ahead of the spill for later disposal. Do not allow the material to ent er water sources or sewers. Large dry spills should be covered with a plastic sheet to prevent dissolving in the rain. For spills in water, use sand bag barriers to trap material at the bottom, apply activated carbon, and use mechanical dredges or lifts to remove immobilized masses.

용도

1,4-Dinitrobenzene is used in a study to evaluate the ionization mechanism and solvent effect by novel atmospheric pressure photoionization mass spectrometry in negative ion mode for analysis of some compounds. 1,4-Dinitrobenzene can be used in synthesis of dyes and dye intermediates.

일반 설명

Colorless to yellow solid. Sinks and mixes slowly with water.