uspto-grants-1998_03 · 10.6084/m9.figshare.5104873.v1 · US05723413
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IDENTITY
结构与身份
- 标准SMILES
- CC(=O)c1nccs1
- InChIKey
- MOMFXATYAINJML-UHFFFAOYSA-N
- 分子式
- C5H5NOS
- 平均分子量
- 127.17 g/mol
- 单同位素质量
- 127.00918496
COMPUTED
结构计算性质
- XLogP
- 1
- 极性表面积
- 58.2 Ų
- 氢键供体
- 0
- 氢键受体
- 3
- 可旋转键
- 1
- 重原子
- 8
- 形式电荷
- 0
- 复杂度
- 105
PROPERTIES
实验与物化性质
Density
1.225-1.229
Solubility
Insoluble in water; Soluble in fats, oils, most organic solvents
Miscible at room temperature (in ethanol)
Boiling Point
89.00 to 91.00 °C. @ 12.00 mm Hg
89-91 °C (12 mm Hg)
Melting Point
64.5 - 65.5 °C
Refractive Index
1.543-1.550
Physical Description
Solid
Clear, colourless to pale yellow, oily liquid; cocoa, hazelnut, popcorn, bread-like odour
Kovats Retention Index
981；986；1059；1038；989；989；989；979；980；979；981；986；995；976；973；1038；979；992；995；993
1064；1035；1042；1025；1064；1019；1008；1046；1018；1014；1036；1025；1027；1027；1040；1035；1038；1020；1020；1020
1661；1652；1637；1674；1644；1652；1635；1654；1654；1660；1596；1634；1667；1660；1662；1655；1610；1615；1620；1646
GHS
GHS分类
GHS Classification
This chemical does not meet GHS hazard criteria for 9.7% (153 of 1570) of reports.
Warning
H302 (90.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1570 reports by companies from 13 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 153 of 1570 reports by companies.；There are 12 notifications provided by 1417 of 1570 reports by companies with hazard statement code(s).；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.
HAZARDS
危害信息
Regulatory Information
Chemical: Ethanone, 1-(2-thiazolyl)-
Regulation (EC) No 1831/2003 (amended)
Ethanone, 1-(2-thiazolyl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety Information
IMAP assessments - Ethanone, 1-(2-thiazolyl)-: Environment tier I assessment
Hazard Classes and Categories
Acute Tox. 4 (90.1%)
REGULATORY
法规信息
Regulatory Information
Chemical: Ethanone, 1-(2-thiazolyl)-
Regulation (EC) No 1831/2003 (amended)
Ethanone, 1-(2-thiazolyl)-: Does not have an individual approval but may be used under an appropriate group standard
PHARMACOLOGY
药理信息
Cellular Locations
Cytoplasm；Extracellular
USES
用途与制造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Ethanone, 1-(2-thiazolyl)-: ACTIVE
ALIASES
名称与别名
2-Acetylthiazole24295-03-21-(1,3-Thiazol-2-yl)ethan-1-one1-(1,3-Thiazol-2-yl)ethanoneEthanone, 1-(2-thiazolyl)-1-(Thiazol-2-yl)ethan-1-oneMethyl 2-thiazolyl ketoneKetone, methyl 2-thiazolyl2-Thiazolyl methyl ketoneFEMA No. 3328DTXSID003016216IGS5268IDTXCID8010162RefChem:85013246-134-51-thiazol-2-yl-ethanone2-ACETYL THIAZOLEMFCD00005324Thiazole, 2-acetyl2-acetylthiazol
REACTIONS
参与反应
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