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基本情報
- CAS
939-83-3- 標準SMILES
Cc1ccc([N+](=O)[O-])cc1C#N- InChIKey
XOSDYLFXPMFRGF-UHFFFAOYSA-N- 分子式
- C8H6N2O2
- 平均分子量
- 162.15 g/mol
- 単同位体質量
- 162.04292744
名称と識別子
- 優先名称
- 2-Methyl-5-nitrobenzonitrile
- IUPAC
- 2-methyl-5-nitrobenzonitrile
- 現地名
- 2-メチル-5-ニトロベンゾニトリル
- 英語名
- 2-Methyl-5-nitrobenzonitrile
- 分子式
- C8H6N2O2
- 分子量
- 162.15
名称と別名
2-Methyl-5-nitrobenzonitrile939-83-3Benzonitrile, 2-methyl-5-nitro-5-Nitro-ortho-tolunitrileXOSDYLFXPMFRGF-UHFFFAOYSA-DTXSID20325444RefChem:88180DTXCID00276561625-431-7InChI=1/C8H6N2O2/c1-6-2-3-8(10(11)12)4-7(6)5-9/h2-4H,1H3XOSDYLFXPMFRGF-UHFFFAOYSA-N5-Nitro-o-tolunitrile
名称をさらに表示
4-ニトロ-2-シアノトルエン2-メチル-5-ニトロベンゾニトリル5-ニトロ-2-メチルベンゾニトリル5-ニトロ-o-トルニトリル2-メチル-5-ニトロベンゾニトリル, 98%AKOS BBS-000000384-Nitro-2-cyanotolueneMethyl-5-nitrobenzonitrile5-NITRO-2-METHYLBENZONITRILE2-Methyl-5-nitrobenzonitrile-98%2-Methyl-5-nitrobenzonitrile >2-methyl-5-nitro-benzenecarbonitrile
3-Cyano-4-methylnitrobenzeneMFCD000170402-methyl-5-nitro-benzonitrile2-methyl-5-nitrobenzenecarbonitrile2-Cyano-4-nitrotolueneNSC5074935-Nitro-2-methylbenzonitril6-methyl-3-nitrobenzonitrile
データベース識別子
- CAS
939-83-3- PubChem CID
- 350143
- DTXSID
DTXSID20325444- EC Number
- 625-431-7
- Nikkaji
- J62.875A
物性
構造計算による物性補完中
- XLogP
- 2.3
- 極性表面積
- 69.6 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 0
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 225
物理化学的性質
- 融点
- 103.5 · 103.5-107.5 °C (lit.)
- 沸点
- 175 °C/10mmHg · 175°C/10mmHg(lit.)
- 比重(密度)
- 1.3264 · 1.3264 (rough estimate)
- 屈折率
- 1.577 · 1.5770 (estimate)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- エタノール: 可溶(点灯)
- 外見
- powder to crystal
- 色
- White to Light yellow
- BRN
- 1947376 · 1947376
- InChI
- 1S/C8H6N2O2/c1-6-2-3-8(10(11)12)4-7(6)5-9/h2-4H,1H3
- InChIKey
- XOSDYLFXPMFRGF-UHFFFAOYSA-N
- SMILES
- Cc1ccc(cc1C#N)[N+]([O-])=O
- CAS データベース
- 939 · 939-83-3(CAS DataBase Reference)
化学的性質
化学的特性Light yellow crystalline
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
Warning
H302 (11.4%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (11.4%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (11.4%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Hazard Classes and CategoriesAcute Tox. 4 (11.4%)；Acute Tox. 4 (11.4%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (11.4%)；STOT SE 3 (97.7%)
安全データ
- wgk
- 3
- ridadr
- 3276
- hs_code
- 29269090
- risk_code
- 36/37/38
- 化審法
- (3)-1780
- hazard_code
- Xi
- hazard_note
- Harmful
- safety_code
- 26-36
化学と産業
応用分野
用途有機合成原料。
使用2-Methyl-5-nitrobenzonitrile was used in the preparation of 5-(2-methyl-5-nitrophenyl)-1H-tetrazole.
一般的な説明2-Methyl-5-nitrobenzonitrile is an aralkyl nitrile. It is formed by nitration of o-toluonitrile with NO2+BF4-. Crystal structure of 2-methyl-5-nitrobenzonitrile is stabilized by van der Waals interactions.
上流・下流製品情報
上流原料
下流製品
サプライヤー91 社
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
関連反応
13 件
化合物ノート
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