2-イソシアナト-1-メチル-4-ニトロベンゼン
2-Methyl-5-nitrophenyl isocyanate
データを補完しています。しばらくしてからページを更新すると最新の内容を表示できます
基本情報
- CAS
13471-68-6- 標準SMILES
Cc1ccc([N+](=O)[O-])cc1N=C=O- InChIKey
PQFOUIMVTGBFRN-UHFFFAOYSA-N- 分子式
- C8H6N2O3
- 平均分子量
- 178.14 g/mol
- 単同位体質量
- 178.03784206
名称と識別子
- 優先名称
- 2-Methyl-5-nitrophenyl isocyanate
- IUPAC
- 2-isocyanato-1-methyl-4-nitrobenzene
- 現地名
- 2-イソシアナト-1-メチル-4-ニトロベンゼン
- 英語名
- 2-Methyl-5-nitrophenyl isocyanate
- 分子式
- C8H6N2O3
- 分子量
- 178.15
名称と別名
2-Methyl-5-nitrophenyl isocyanateBenzene, 2-isocyanato-1-methyl-4-nitro-DTXSID10303473RefChem:88184DTXCID80254605624-028-3PQFOUIMVTGBFRN-UHFFFAOYSA-N13471-68-62-isocyanato-1-methyl-4-nitrobenzene2-methyl-5-nitrophenylisocyanateMFCD000147182-isocyanato-1-methyl-4-nitro-benzene
名称をさらに表示
2-メチル-5-ニトロフェニルイソシアナート2-イソシアナト-1-メチル-4-ニトロベンゼンイソシアン酸2-メチル-5-ニトロフェニル2-methyl-5-isocyanatonitrobenzene2-Methyl-5-nitrophenylisocyanante2-Methyl-5-nitrophenyl isocyanate-97%
NSC158457SCHEMBL3743892-methyl-5-nitrobenzenisocyanateAKOS009157294AKOS015889414NSC-1584572-Methyl-5-nitrophenyl isocyanate, 98%AS-85591
データベース識別子
- CAS
13471-68-6- PubChem CID
- 292609
- DTXSID
DTXSID10303473- EC Number
- 624-028-3
- Nikkaji
- J266.763K
物性
構造計算による物性補完中
- XLogP
- 3.4
- 極性表面積
- 75.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 4
- 回転可能結合数
- 1
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 242
物理化学的性質
- 融点
- 49 · 49-52 °C(lit.)
- 沸点
- 299.4 · 299.4±28.0 °C(Predicted)
- 比重(密度)
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- 闪点
- 230 °F · >230 °F
- BRN
- 3272007 · 3272007
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): 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 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (11.6%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 3 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 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；Resp. Sens. 1 (11.6%)；STOT SE 3 (100%)
安全データ
- wgk
- 3
- ridadr
- 2811
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xn
- safety_code
- 26-36
- hazard_class
- 6.1
化学と産業
応用分野
用途有機合成原料。
使用2-Isocyanato-1-methyl-4-nitrobenzene is a useful building block for organic synthesis and a pharmaceutical intermediate.
関連反応
6 件
化合物ノート
読み込み中…