基本情報
- CAS
74815-22-8- 標準SMILES
O=Cc1ccc(-c2nn[nH]n2)cc1- InChIKey
SRGPTCYCHZMFOR-UHFFFAOYSA-N- 分子式
- C8H6N4O
- 平均分子量
- 174.16 g/mol
- 単同位体質量
- 174.05416083
名称と識別子
- 優先名称
- 4-(1H-1,2,3,4-tetrazol-5-yl)benzaldehyde
- IUPAC
- 4-(2H-tetrazol-5-yl)benzaldehyde
- 英語名
- 4-(1H-Tetrazol-5-yl)benzaldehyde
- 分子式
- C8H6N4O
- 分子量
- 174.16
名称と別名
4-(1H-1,2,3,4-Tetrazol-5-Yl)BenzaldehydeRefChem:510439673-369-474815-22-84-(1H-Tetrazol-5-yl)Benzaldehyde4-(2H-tetrazol-5-yl)benzaldehyde4-(2H-Tetrazol-5-yl)-benzaldehyde4-(2H-1,2,3,4-tetrazol-5-yl)benzaldehydeMFCD01311033CHEMBL39105454-(1H-1,2,3,4-tetraazol-5-yl)benzaldehydeBenzaldehyde, 4-(1H-tetrazol-5-yl)-
名称をさらに表示
4-(5-TETRAZOLYL)-BENZALDEHYDE4 - (1H tetrazolyl) benzaldehyde4-(1H-Tetraazol-5-yl)benzaldehydeBenzaldehyde, 4-(2H-tetrazol-5-yl)-
SCHEMBL5917SCHEMBL3604134-(Tetrazol-5-yl)-benzaldehyde4-(Tetrtazole-5-yl)benzaldehydeDTXSID90375259SRGPTCYCHZMFOR-UHFFFAOYSA-N4-(tetra-zol-5-yl)-benzaldehydeALBB-000092
データベース識別子
- CAS
74815-22-8- PubChem CID
- 2760606
- DTXSID
DTXSID90375259- ChEMBL
CHEMBL3910545- EC Number
- 673-369-4
- Nikkaji
- J1.303.393E
物性
構造計算による物性
- XLogP
- 0.6
- 極性表面積
- 71.5 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 4
- 回転可能結合数
- 2
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 179
物理化学的性質
- 融点
- 182 · 182-184 °C
- 沸点
- 409 · 409.0±47.0 °C(Predicted)
- 比重(密度)
- 1.4 · 1.400±0.06 g/cm3(Predicted)
- 貯蔵温度
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- 外見
- solid
- 酸解離定数(Pka)
- 3.78 · 3.78±0.10(Predicted)
- InChI
- 1S/C8H6N4O/c13-5-6-1-3-7(4-2-6)8-9-11-12-10-8/h1-5H,(H,9,10,11,12)
- InChIKey
- SRGPTCYCHZMFOR-UHFFFAOYSA-N
- CAS データベース
- 74815 · 74815-22-8(CAS DataBase Reference)
安全と法規制
GHS分類
GHS Classification
Warning
H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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, 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 6 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 (16.7%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
安全データ
- wgk
- WGK 3
- risk_code
- 22
- hazard_code
- Xn
- hazard_class
- IRRITANT
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2Skin Sens. 1
- ストレージクラス
- 11 - Combustible Solids
化学と産業
サプライヤー57 社
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海爱孜康医药研究有限公司18721109360 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
重庆科脉材料科技有限公司17830741407 · [email protected]
杰达维（上海）医药科技发展有限公司/J & W PharmLab021-64340559 · [email protected]
関連反応
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