基本情報
- CAS
106517-46-8- 標準SMILES
CC1(C)c2ccccc2NC1C(=O)O.Cl- InChIKey
PBWKATUQKQGAHS-UHFFFAOYSA-N- 分子式
- C11H14ClNO2
- 平均分子量
- 227.69 g/mol
- 単同位体質量
- 227.0713064
名称と識別子
- 優先名称
- 3,3-dimethyl-2,3-dihydro-1H-indole-2-carboxylic acid hydrochloride
- IUPAC
- 3,3-dimethyl-1,2-dihydroindole-2-carboxylic acid;hydrochloride
名称と別名
106517-46-83,3-dimethyl-2,3-dihydro-1H-indole-2-carboxylic acid hydrochlorideRefChem:485481886-699-03,3-dimethylindoline-2-carboxylic acid hydrochloride3,3-dimethyl-1,2-dihydroindole-2-carboxylic acid;hydrochloridestarbld0040255SCHEMBL10909627PBWKATUQKQGAHS-UHFFFAOYSA-NGEA51746EN300-1608769Z3036776924
データベース識別子
- CAS
106517-46-8- PubChem CID
- 70470154
- EC Number
- 886-699-0
物性
構造計算による物性
- 極性表面積
- 49.3 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 3
- 回転可能結合数
- 1
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 250
安全と法規制
GHS分類
GHS Classification
Warning
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
関連反応
2 件
化合物ノート
読み込み中…