基本情報
- CAS
26471-56-7- 標準SMILES
Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1- InChIKey
MPBZUKLDHPOCLS-UHFFFAOYSA-N- 分子式
- C6H5N3O4
- 平均分子量
- 183.12 g/mol
- 単同位体質量
- 183.02800564
概要
Dinitroaniline appears as a yellow colored needle-like solid. Insoluble in water and denser than water. Toxic by ingestion and inhalation. May irritate skin and eyes. Used to make dyes and ink.
名称と識別子
- 優先名称
- 3,5-Dinitroaniline
- IUPAC
- 3,5-dinitroaniline
- 現地名
- 3,5-ジニトロアニリン
- 英語名
- 3,5-Dinitroaniline
- 分子式
- C6H5N3O4
- 分子量
- 183.12
名称と別名
3,5-DINITROANILINE618-87-1Aniline, 3,5-dinitro-Benzenamine, 3,5-dinitro-CCRIS 3109NSC 284EINECS 210-567-8BRN 06488110AHR6K1N73NSC-2841-amino-3,5-dinitrobenzeneDTXSID0044151
名称をさらに表示
3,5-ジニトロアニリン3,5-ジニトロベンゼンアミン3,5-ジニトロアニリン STANDARD3,5-ジニトロアニリン Standard, 0.1 mg/mL in Acetonitrile:Methanol3,5-ジニトロ-アニリン3,5-ジニトロアニリン標準液3,5-dinitro-anilinTIMTEC-BB SBB0037283,5-Dinitroaniline>Aniline, 3,5-dinitro-3,5-dinitro-benzenaminLABOTEST-BB LTBB0006293,5-DINITROANILINE 98+%3,5-Dinitroaminobenzene
(3,5-DINITROPHENYL)AMINEAniline, dinitro-RefChem:487069DTXCID8024151Benzenamine, 3,5-dinitro-(9CI)BENZENAMINE, AR, AR-DINITRO-210-567-8DINITROANILINE
データベース識別子
- CAS
26471-56-7、618-87-1- PubChem CID
- 12068
- DTXSID
DTXSID0044151- UNII
- 0AHR6K1N73
- EC Number
- 210-567-8
- Nikkaji
- J60.423B
物性
構造計算による物性
- XLogP
- 1.9
- 極性表面積
- 118 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 5
- 回転可能結合数
- 0
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 199
実験および物理化学的性質
Chemical ClassesReactive agents - 3rd degree
SpringerMaterials PropertiesDensity
LogP1.89
Physical DescriptionDinitroaniline appears as a yellow colored needle-like solid. Insoluble in water and denser than water. Toxic by ingestion and inhalation. May irritate skin and eyes. Used to make dyes and ink.
物理化学的性質
- 融点
- 160 · 160-162 °C(lit.)
- 沸点
- 316.77 °C · 316.77°C (rough estimate)
- 比重(密度)
- 1.601 · 1.6010
- 屈折率
- 1.691 · 1.6910 (estimate)
- 貯蔵温度
- room temp
- 水溶解度
- Practically insoluble in water
- 酸解離定数(Pka)
- 1 · pK1:0.229(+1) (25°C)
- 外見
- 粉
- 色
- 黄色から茶色がかった黄色
- BRN
- 648811 · 648811
- 主な用途
- 診断アッセイの製造血液学組織学
- InChI
- 1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2
- InChIKey
- MPBZUKLDHPOCLS-UHFFFAOYSA-N
- SMILES
- Nc1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O
- CAS データベース
- 618 · 618-87-1(CAS DataBase Reference)
- EPAの化学物質情報
- 3 · 3,5-Dinitroaniline (618-87-1)
化学的性質
化学的特性yellow to brownish yellow powder
安全と法規制
GHS分類
GHS Classification
Danger
H301+H311+H331 (71.2%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
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 146 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory InformationThe 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.)
DOT LabelPoison
Fire Hazards
Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
· Combustible material: may burn but does not ignite readily.
Health Hazards
Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
· TOXIC and/or CORROSIVE; inhalation, ingestion or skin contact with material may cause severe injury or death.
DOT ID and Guide1596 153
Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity AlertsExplosive
Reactivity Profile
An explosion occurred during the diazotization using nitrosylsulfuric acid which resulted to several fatalities. The explosion was blamed on the high concentration of the reactants dinitroaniline hydrochloride and nitrosylsulfuric acid, [MCA Case History 1763(1971)].
DOT Hazard Classification
Dinitroanilines
UN1596
Div 6.1 Poisonous materials (49 eCFR § 173.132)
PG II: the degree of danger presented by the material is medium
Air and Water ReactionsInsoluble in water.
Hazard Classes and Categories
Acute Tox. 3 (98.6%)
Reactive agents - 3rd degree
安全と保護具
Fire FightingExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Accidental Release Measures
· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.
· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.
First Aid
Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
General First Aid:
Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).
Nonfire Spill ResponseExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Isolation and Evacuation
Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Immediate precautionary measure
Personal Protective Equipment (PPE)Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Emergency Response Planning GuidelinesSmall Fire
毒性情報
RAIS Toxicity Values
0.002
SCREEN Current
0.006
SCREEN Current
0.0004
SCREEN Current
EPA Provisional Peer-Reviewed Toxicity Values
3,5-Dinitroaniline
4 x 10^-4 mg/kg-day
7 x 10^-4 mg/kg-day
2 x 10^-3 mg/m^3
6 x 10^-3 mg/m^3
PDF Document
Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06
2.50e+01
3.30e+02
2.10e+00
8.80e+00
7.70e+00
5.00e+00
Hazard Quotient Level 3 or Cancer Risk Level 1E-04
7.60e+01
9.80e+02
6.30e+00
2.60e+01
2.30e+01
5.00e+00
安全データ
- F
- 8
- wgk
- 2
- rtecs
- BX9200100
- ridadr
- UN 1596
- hs_code
- 29214200
- risk_code
- 23/24/25-33
- 消防法
- 危-5-II
- hazard_code
- T
- safety_code
- 28-37-45
- hazard_class
- 6.1
- packing_group
- II
- Hazard Classifications
- Acute Tox. 1 DermalAcute Tox. 1 InhalationAcute Tox. 2 OralAquatic Chronic 2STOT RE 2
- ストレージクラス
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
化学と産業
応用分野
用途有機合成原料。
使用3,5-Dinitroaniline is an dye/stain. Dyes and metabolites.
上流・下流製品情報
下流製品
サプライヤー10 社
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
北京京土恒盛化工科技有限公司00-13911456598 13911456598 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
上海吉至生化科技有限公司021-4009004166/18616739031 18616739031 · [email protected]
北京迈瑞达科技有限公司010-82387566 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 18651614124 · [email protected]
邹平创新药业有限公司13561560789
関連反応
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