基本情報
- CAS
68527-61-7- 標準SMILES
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.O=C([O-])c1ccccc1- InChIKey
XXDIMAOKYNRIQM-UHFFFAOYSA-M- 分子式
- C30H30N2O2
- 平均分子量
- 450.6 g/mol
- 単同位体質量
- 450.2307282
名称と識別子
- 優先名称
- Methanaminium, N-(4-((4-(dimethylamino)phenyl)phenylmethylene)-2,5-cyclohexadien-1-ylidene)-N-methyl-, benzoate (1:1)
- IUPAC
- [4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium benzoate
- 英語名
- [4-[alpha-[4-(dimethylamino)phenyl]benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium benzoate
- 分子式
- C37H39N3O4
- 分子量
- 589.72326
名称と別名
68527-61-7EINECS 271-270-7DTXSID7071604Methanaminium, N-[4-[[4-(dimethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, benzoateMethanaminium, N-(4-((4-(dimethylamino)phenyl)phenylmethylene)-2,5-cyclohexadien-1-ylidene)-N-methyl-, benzoateMethanaminium, N-(4-((4-(dimethylamino)phenyl)phenylmethylene)-2,5-cyclohexadien-1-ylidene)-N-methyl-, benzoate (1:1)Methanaminium, N-[4-[[4-(dimethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, benzoate (1:1)RefChem:156891DTXCID9046073SCHEMBL2519297XXDIMAOKYNRIQM-UHFFFAOYSA-MNS00091342
名称をさらに表示
[4-[alpha-[4-(dimethylamino)phenyl]benzylidene]cyclohexa-2,5-dien-1-ylidene]dimethylammonium benzoate
(4-(alpha-(4-(Dimethylamino)phenyl)benzylidene)cyclohexa-2,5-dien-1-ylidene)dimethylammonium benzoate4-{[4-(Dimethylamino)phenyl](phenyl)methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium benzoate
データベース識別子
- CAS
68527-61-7- PubChem CID
- 110455
- DTXSID
DTXSID7071604- EC Number
- 271-270-7
物性
構造計算による物性
- 極性表面積
- 46.4 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
- 3
- 重原子数
- 34
- 形式電荷
- 0
- 複雑度
- 614
物理化学的性質
- EPAの化学物質情報
- 4 · Methanaminium, N-[4-[[4-(dimethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, benzoate (68527-61-7)
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]
P203, P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P318, P330, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazard Classes and CategoriesAcute Tox. 4 (100%)
安全データ
- tsca
- TSCA listed
化学と産業
用途と製造
General Manufacturing InformationMethanaminium, N-[4-[[4-(dimethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, benzoate (1:1): INACTIVE
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