4,6-디니트로벤젠-1,3-디아민

4,6-Dinitrobenzene-1,3-diamine

HCID 291796CAS 4987-96-6

기본 정보

표준 SMILES
Nc1cc(N)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey
DFBUFGZWPXQRJV-UHFFFAOYSA-N
분자식
C6H6N4O4
평균 분자량
198.14 g/mol
단동위원소 질량
198.03890467

개요

1,3-Dinitrobenzene (1,3-DNB) is a synthetic substance that is used in explosives. Nitrite is a toxic compound known to cause methemoglobinemia. (L1137, L199)

이름 및 식별자

우선 이름
4,6-Dinitrobenzene-1,3-diamine
IUPAC
4,6-dinitrobenzene-1,3-diamine
현지명
4,6-디니트로벤젠-1,3-디아민
영어명
4,6-dinitrobenzene-1,3-diamine
분자식
C6H6N4O4
분자량
198.14

이름 및 동의어

4,6-dinitrobenzene-1,3-diamine4987-96-6DTXSID40303204RefChem:1069518DTXCID302543374,6-dinitro-1,3-benzenediamineMFCD000476851,3-diamino-4,6-dinitrobenzene1,3-Benzenediamine,4,6-dinitro-SCHEMBL5961682,4-dinitrobenzene-1,5-diamineDFBUFGZWPXQRJV-UHFFFAOYSA-N
이름 더 보기
4,6-디니트로벤젠-1,3-디아민4,6-Dinitro-m-phenylenediamine1,5-Diamino-2,4-dinitrobenzene1,3-Benzenediamine, 4,6-dinitro-4,6-Dinitro-1,3-phenylenediamine
EAA98796AC6230NSC157328(5-amino-2,4-dinitro-phenyl)-amineAKOS003235614NSC-157328AS-93807SY173080

데이터베이스 식별자

CAS
4987-96-6
PubChem CID
291796
DTXSID
DTXSID40303204
Nikkaji
J80.935G

물성

구조 계산 물성

XLogP
1.3
극성 표면적
144 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
6
회전 가능 결합 수
0
무거운 원자 수
14

물리화학적 성질

녹는점
300 ℃ · >300℃
끓는 점
535.4 · 535.4±45.0 °C(Predicted)
밀도
1.683 · 1.683
산도 계수 (pKa)
-1.4 · -1.40±0.10(Predicted)

안전 및 규제

안전 및 보호

Minimum Risk LevelAcute Oral: 0.008 mg/kg/day (L134) Intermediate Oral: 0.0005 mg/kg/day (L134)

독성 정보

Treatment · 1건

Treatment is mainly symptomatic and may include gastric lavage and/or the administration of activated charcoal. Benzodiazepine may be administered if seizures occur. If methemoglobinemia is evident, 1 to 2 mg/kg of 1% methylene blue should be administered via IV. (T36)

Health EffectsChronic exposure to 1,3-dinitrobenzene can cause a reduction (or loss) in the number of red blood cells (anemia). It may also cause behavioral changes and male reproductive system damage. (L199)
Exposure RoutesOral (L199) ; inhalation (L199) ; dermal (L199)
Toxicity Summary · 1건

In the red blood cell, 1,3-DNB induces formation of methemoglobin, leading to cyanosis. Reduction of the nitrogroup(s) of 1,3-DNB produces reactive nitroaromatic radical anions which redox cycle to produce other reactive, toxic species such as superoxide anion. Redox cycling of these intermediates probably causes the methemoglobinemia. In the male reproductive system, 1,3-DNB causes disruption of spermatogenesis resulting in hypospermia, poor sperm quality, and infertility. Reduction of 1,3-DNB to reactive species such as nitrosonitrobenzene is believed to damage Sertoli cells. (L199)

Signs and Symptoms · 1건

Exposure to high concentrations of 1,3-dinitrobenzene can reduce the ability of blood to carry oxygen and can cause your skin to become bluish in color. Other symptoms of 1,3-dinitrobenzene exposure include headache, nausea, and dizziness.(L199)

Carcinogen ClassificationNo indication of carcinogenicity (not listed by IARC). (L135)

안전 데이터

신호 어
Warning
유해·위험 문구
암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

약리 정보

Metabolism/Metabolites · 1건

1,3-Dinitrobenzene is absorbed via oral, inhalation, and dermal routes and is believed to be able to penetrate the red blood cell membrane. The metabolism of 1,3-DNB includes both oxidative and reductive biotransformations, followed by conjugation. The main metabolites are 3-aminoacetanilide, 4-acetamidophenylsulfate, 1,3-diacetamidobenzene, and 3-nitroaniline-N-glucuronide. The main route of excretion of 1,3-DNB metabolites is the urine. (L199)

용도 및 제조

Uses1,3-Dinitrobenzene is used in explosives. Waste discharges from army ammunitions plants or other chemical manufacturers are the primary sources for release into the air, water, and soil. (L199)

공급사25 곳

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