2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate

• ChemBase编号: 151089
• 分子式: C8H11NO2S
• 平均质量: 185.24344
• 单一同位素质量: 185.0510496
• SMILES: Cc1c(scn1)CCOC(=O)C
• Canonical SMILES: CC(=O)OCCc1scnc1C
• InChI: InChI=1S/C8H11NO2S/c1-6-8(12-5-9-6)3-4-11-7(2)10/h5H,3-4H2,1-2H3
• InChIKey: CRTCWNPLKVVXIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate
• IUPAC传统名: 2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate
• 别名: 4-甲基-5-(2-乙酰氧乙基)噻唑; 乙酸磺酰醇; 4-甲基-5-噻唑乙醇乙酸酯; 4-甲基-5-(2-乙酰氧乙基)噻唑; 4-Methyl-5-thiazolylethyl acetate; Sulfurol acetate; 4-Methyl-5-thiazoleethanol acetate; 4-Methyl-5-thiazolylethyl acetate; 2-(4-Methylthiazol-5-yl)ethyl acetate

登记号

• CAS号: 656-53-1
• EC号: 211-515-7
• MDL号: MFCD00005338
• PubChem SID: 24901553; 24858512; 162245247
• PubChem CID: 61192
• FEMA编号: 3205
• 欧洲委员会编号: 11620
• Flavis Number: 15.015

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8579639
• LogD (pH = 7.4): 0.858281
• Log P: 0.858285
• 摩尔折射率: 46.4748 cm^3
• 极化性: 18.04947 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 117-118 °C/6 mmHg(lit.)
• 闪点: 113 °C; 235.4 °F
• 密度: 1.147 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.51(lit.)
• 感官: meaty

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37/39
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥98%; 98%; 99%
• 级别: FG; Halal; Kosher
• Empirical Formula (Hill Notation): C8H11NO2S

详细说明

Sigma Aldrich - 311316

包装
25 g in glass bottle

Sigma Aldrich - W320501

包装
1 kg in glass bottle
玻璃瓶包装
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum