3-sulfanylpropanoic acid

• ChemBase编号: 108129
• 分子式: C3H6O2S
• 平均质量: 106.14354
• 单一同位素质量: 106.00885043
• SMILES: OC(=O)CCS
• Canonical SMILES: OC(=O)CCS
• InChI: InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)
• InChIKey: DKIDEFUBRARXTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-sulfanylpropanoic acid
• IUPAC传统名: 3-mercaptopropionic acid
• 别名: 3-巯基丙酸; 3-Thiopropionic Acid; 2-Mercaptoethanecarboxylic Acid; Mercaptopropionic Acid; β-Mercaptopropanoic Acid; β-Mercaptopropionic Acid; β-Thiopropionic Acid; NSC 437; NSC 45157; 3-Mercaptopropionic Acid; 3-Mercaptopropionic acid; 3-mercaptopropanoic acid; β-MERCAPTOPROPIONIC ACID

登记号

• CAS号: 107-96-0
• EC号: 203-537-0
• MDL号: MFCD00004897
• Beilstein号: 773807
• PubChem SID: 24897049; 162088817; 24882883
• PubChem CID: 6514

理论计算性质

• Acid pKa: 4.565065
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.5337776
• LogD (pH = 7.4): -2.3084743
• Log P: 0.44778836
• 摩尔折射率: 25.0739 cm^3
• 极化性: 9.887079 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 15-18 °C(lit.); 17-19°C; 18°C
• 沸点: 110-111 °C/15 mmHg(lit.); 110-111°C/15mm
• 闪点: 199.4 °F; 93 °C; 93°C(199°F)
• 自燃点: 662 °F
• 密度: 1.218 g/ml; 1.218 g/mL at 25 °C(lit.); 1.220
• 折射率: 1.4920; n20/D 1.492(lit.); n20/D 1.493
• 蒸汽压: 0.04 mmHg ( 20 °C)

安全信息

• 保存注意事项: Air Sensitive & Hygroscopic
• RTECS编号: UF5270000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2922; UN2922
• 德国WGK号: 1
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; III
• 危险公开号: 20-25-35; 25-34; R:25
• 安全公开号: 23-26-36/37/39-45; 7-26-36/37/39-45; S:28-29-36/37/39-45
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS06
• GHS警示词: Danger
• GHS危险声明: H300-H331-H314-H318; H301-H314
• GHS警示性声明: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P301 + P310-P305 + P351 + P338-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2922 8/PG 2

产品相关信息

• 纯度: ≥98.0% (HPLC); ≥99%; ≥99.0% (HPLC); 99%
• 级别: puriss.; purum
• abs.: absorption/270 nm cut-off
• 线性分子式: HSCH2CH2CO2H

详细说明

Sigma Aldrich - 63768

Application
suitable for amino acid analysis by means of OPA
Other Notes
High-speed RP-HPLC/FC analysis of amino acids1

Sigma Aldrich - M5801

Application
该化合物用于制备亲水性自组装单分子层。所得的以羧酸为端基的单层可进一步官能化1，以引入更多的配合物端基（例如用于生物传感器应用的酶）。2
包装
5, 100, 500 g in glass bottle

参考文献

• For a brief review of the reagent, see: Synlett, 1368 (2002).
• In the presence of a free-radical initiator, acts as a chain transfer reagent in the telomerization of short oligomers for biotechnological applications: J. Polym. Sci. A, 37, 2977 (1999).
• Can behave as a sulfide ion equivalent, e.g. the Cu-catalyzed reaction with aryl iodides leads to the diaryl sulfide, with loss of acrylic acid (reverse Michael): Synthesis, 523 (1989):