基本情報
- CAS
460746-47-8- 標準SMILES
N#Cc1ccc(-c2ccc(O)c(I)c2)cc1- InChIKey
GGJLASJZXUIMAG-UHFFFAOYSA-N- 分子式
- C13H8INO
- 平均分子量
- 321.11 g/mol
- 単同位体質量
- 320.96506
名称と識別子
- 優先名称
- 4-(4-Hydroxy-3-iodophenyl)benzonitrile
- IUPAC
- 4-(4-hydroxy-3-iodophenyl)benzonitrile
- 英語名
- 4'-HYDROXY-3'-IODO-BIPHENYL-4-CARBONITRILE
- 分子式
- C13H8INO
- 分子量
- 321.11
名称と別名
4-(4-hydroxy-3-iodophenyl)benzonitrile4'-hydroxy-3'-iodo[1,1'-biphenyl]-4-carbonitrile4'-Hydroxy-3'-iodo(1,1'-biphenyl)-4-carbonitrileRefChem:514255696-505-4460746-47-84'-Hydroxy-3'-iodo-biphenyl-4-carbonitrile4'-Hydroxy-3'-iodo-[1,1'-biphenyl]-4-carbonitrileMFCD06796628C13H8INO4'-Hydroxy-3'-iodobiphenyl-4-carbonitrileGKG9HJB8MU
名称をさらに表示
contains Diiodide (H005080))4'-Hydroxy-3'-iodo-biphenyl-5-carbonitrile'-Hydroxy-3'-iodo[1,1'-biphenyl]-4-carbonitrile[1,1'-Biphenyl]-4-carbonitrile, 4'-hydroxy-3'-iodo-4'-Hydroxy-3'-iodobiphenyl-4-carbonitrile (Technical Grade4′-Hydroxy-3′-iodo-biphenyl-4-carbonitrile, CAS 460746-47-8
SCHEMBL2785702DTXSID90438712GGJLASJZXUIMAG-UHFFFAOYSA-NAKOS015962778AC-9294SS-4452SY2388584'-Hydroxy-3'-iodo-4-biphenylcarbonitrile
データベース識別子
- CAS
460746-47-8- PubChem CID
- 10358676
- DTXSID
DTXSID90438712- UNII
- GKG9HJB8MU
- EC Number
- 696-505-4
- Nikkaji
- J2.316.289J
物性
構造計算による物性
- XLogP
- 3.6
- 極性表面積
- 44 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 1
- 重原子数
- 16
- 形式電荷
- 0
- 複雑度
- 277
物理化学的性質
- 融点
- 166 · 166-167℃
- 沸点
- 392.9 · 392.9±37.0 °C(Predicted)
- 比重(密度)
- 1.81 · 1.81
- 貯蔵温度
- 2 · 2-8°C(protect from light)
- 酸解離定数(Pka)
- 8.03 · 8.03±0.31(Predicted)
- InChI
- InChI=1S/C13H8INO/c14-12-7-11(5-6-13(12)16)10-3-1-9(8-15)2-4-10/h1-7,16H
- InChIKey
- GGJLASJZXUIMAG-UHFFFAOYSA-N
- SMILES
- C1(C2=CC=C(O)C(I)=C2)=CC=C(C#N)C=C1
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
危険有害性情報
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Acute Tox. 4 (100%)
安全データ
- hs_code
- 2926907090
化学と産業
応用分野
使用4''-Hydroxy-3''-iodobiphenyl-4-carbonitrile is the major component of the byproduct in the synthesis of 4''-Hydroxy-3'',5''-diiodo-[1,1''-biphenyl]-4-carbonitrile (H005080), which is a useful building block compound, and has been used in the preparation of plasminogen activator inhibitor antagonists.
上流・下流製品情報
上流原料
サプライヤー52 社
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
成都市久鼎化学技术有限公司18584079237 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
関連反応
10 件
化合物ノート
読み込み中…