基本情報
- 標準SMILES
Cc1ccc(N=C=O)s1- InChIKey
TYOUGUHTXIYXLR-UHFFFAOYSA-N- 分子式
- C6H5NOS
- 平均分子量
- 139.18 g/mol
- 単同位体質量
- 139.00918496
名称と識別子
- 優先名称
- 2-Isocyanato-5-methylthiophene
- IUPAC
- 2-isocyanato-5-methylthiophene
- 現地名
- 2-イソシアナト-5-メチルチオフェン
- 英語名
- 5-Methyl-thiphene-2-isocyanate
- 分子式
- C6H5NOS
- 分子量
- 139.18
名称と別名
名称をさらに表示
データベース識別子
- CAS
76536-99-7- PubChem CID
- 11629619
- DTXSID
DTXSID80469676- EC Number
- 880-181-8
物性
構造計算による物性
- XLogP
- 3.1
- 極性表面積
- 57.7 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
- 1
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 142
物理化学的性質
- 外見
- 液体
- CAS データベース
- 76536 · 76536-99-7
安全と法規制
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];H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation];H334 (100%): 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, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+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 2 reports by companies from 1 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
安全データ
- hs_code
- 2929100090
化学と産業
応用分野
使用5-Methyl-thiphene-2-isocyanate is used in the preparation of p38 kinase inhibitors.
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