基本情報
- CAS
99-12-7- 標準SMILES
Cc1cc(C)cc([N+](=O)[O-])c1- InChIKey
BYFNZOKBMZKTSC-UHFFFAOYSA-N- 分子式
- C8H9NO2
- 平均分子量
- 151.16 g/mol
- 単同位体質量
- 151.06332853
概要
1,3-dimethyl-5-nitrobenzene appears as needles or yellow crystalline solid. (NTP, 1992)
名称と識別子
- 優先名称
- 1,3-Dimethyl-5-nitrobenzene
- IUPAC
- 1,3-dimethyl-5-nitrobenzene
- 現地名
- 3,5-ジメチルニトロベンゼン
- 英語名
- Nitroxylol
- 分子式
- C8H9NO2
- 分子量
- 151.16
名称と別名
5-Nitro-m-xylene1,3-DIMETHYL-5-NITROBENZENE99-12-7CCRIS 3121DTXSID70251365-Methyl-3-nitrotolueneUNII-5HVW2QTF0D5HVW2QTF0DNSC 5403EINECS 202-732-8NSC-54031-NITRO-3,5-DIMETHYLBENZENE
名称をさらに表示
3,5-ジメチルニトロベンゼン1,3-ジメチル-5-ニトロベンゼン3,5-ジメチル-1-ニトロベンゼン1-ニトロ-3,5-ジメチルベンゼン5-ニトロ-m-キシレンNitroxylol5-NITRO-META-XYLENE5-Nitro-m-xylene,97%5-NITRO-M-XYLENE, 99+%5-Nitro-1,3-dimethylbenzene
DTXCID005136RefChem:72719BYFNZOKBMZKTSC-UHFFFAOYSA-NInChI=1/C8H9NO2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,5-DimethylnitrobenzeneBenzene, 1,3-dimethyl-5-nitro-3,5-Dimethyl-1-nitrobenzenem-Xylene, 5-nitro-
データベース識別子
- CAS
99-12-7- PubChem CID
- 7426
- DTXSID
DTXSID7025136- ChEMBL
CHEMBL1482629- UNII
- 5HVW2QTF0D
- EC Number
- 202-732-8
物性
構造計算による物性
- XLogP
- 2.5
- 極性表面積
- 45.8 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 0
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 143
実験および物理化学的性質
Solubilityless than 1 mg/mL at 59 °F (NTP, 1992)
Boiling Point484 °F at 760 mmHg (NTP, 1992)
Melting Point162 to 165 °F (NTP, 1992)
Physical Description1,3-dimethyl-5-nitrobenzene appears as needles or yellow crystalline solid. (NTP, 1992)
物理化学的性質
- 融点
- 72 · 72-74 °C(lit.)
- 沸点
- 273 °C739 · 273 °C739 mm Hg(lit.)
- 比重(密度)
- 1.1446 · 1.1446 (estimate)
- 屈折率
- 1.5359 · 1.5359 (estimate)
- 闪点
- 273 °C · 273°C
- 外見
- powder to crystal
- 色
- Light orange to Yellow to Green
- 水溶解度
- 水に不溶。
- BRN
- 1936130 · 1936130
- InChI
- 1S/C8H9NO2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3
- InChIKey
- BYFNZOKBMZKTSC-UHFFFAOYSA-N
- SMILES
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H301 (88.9%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P319, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
DOT LabelPoison
Fire HazardsFlash point data for this compound is not available, but it is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes and mucous membranes.
Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity Profile1,3-DIMETHYL-5-NITROBENZENE is incompatible with strong oxidizing agents and strong bases.
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 3 (88.9%)
安全と保護具
Fire FightingFires involving this compound can be controlled using a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid
化学と産業
用途と製造
General Manufacturing InformationBenzene, 1,3-dimethyl-5-nitro-: ACTIVE
応用分野
使用5-Nitro-m-xylene was used in aerobic oxidation of aromatic anilines to aromatic azo compounds using gold nanoparticles supported on TiO2 as a catalyst.
一般的な説明Needles or yellow crystalline solid.
上流・下流製品情報
下流製品
サプライヤー7 社
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
Zjartspharm Co., Ltd15068876005 · [email protected]
上海宝杨宝欣生物科技有限公司021-56698539 19921169802 · [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]
関連反応
9 件
化合物ノート
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