3-chloro(2H5)propane-1,2-diol

• ChemBase编号: 135336
• 分子式: C3H7ClO2
• 平均质量: 110.53948
• 单一同位素质量: 110.01345714
• SMILES: C(C(CCl)O)O
• Canonical SMILES: OCC(CCl)O
• InChI: InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2
• InChIKey: SSZWWUDQMAHNAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro(^2H₅)propane-1,2-diol
• IUPAC传统名: 3-chloro(^2H₅)propane-1,2-diol
• 别名: (±)-3-氯-1,2-丙烷-1,1,2,3,3-d5-二醇; 3-氯-1,2-丙二醇-1,1,2,3,3-d5; 3-Chloro-1,2-propanediol-1,1,2,3,3-d5; 3-MCPD-d5; (±)-3-Chloro-1,2-propane-1,1,2,3,3-d5-diol; RS)-3-Chloro-1,2-propanediol-d5; (RS)-α-Chlorohydrin-d5; (+/-)-2,3-Dihydroxy-chloropropane-d5; (+/-)-3-Chloro-1,2-propanediol-d5; 1,2-Dihydroxy-3-chloro-propane-d5; 1-Chloro-1-deoxyglycerol-d5; 3-Chloro-1,2-propylene Glycol-d5; U 5897-d5; dl-α-Chlorohydrin-d5; 3-Chloro-1,2-propanediol-d5

登记号

• CAS号: 342611-01-2
• MDL号: MFCD01317355
• PubChem SID: 162229610
• PubChem CID: 71309225

理论计算性质

• Acid pKa: 13.571293
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.48442218
• LogD (pH = 7.4): -0.48442245
• Log P: -0.48442218
• 摩尔折射率: 23.5671 cm^3
• 极化性: 9.454534 Å^3
• 极化表面积: 40.46 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

• 溶解度: Methanol; Water
• 外观: Clear Colorless Oil
• 沸点: 216-219 °C
• 密度: 1.381 g/mL at 25 °C
• 质量偏移: M+5

安全信息

• 保存条件: Refrigerator
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2689
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 60-21-23/25-41
• 安全公开号: 53-26-36-39-45
• GHS危险品标识: GHS05; GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H300-H312-H318-H331-H360
• GHS警示性声明: P201-P261-P264-P280-P301 + P310-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2689 6.1/PG 3

产品相关信息

• 纯度: 97% (CP)
• 级别: analytical standard, for environmental analysis
• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 115.47 by atom % calculation
• 线性分子式: ClCD2CD(OH)CD2OH
• Empirical Formula (Hill Notation): C3D5H2ClO2

详细说明

Sigma Aldrich - 614661

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - C379712

3-Chloro-1,2-propanediol-d5 is a labelled metabolite of Dichloropropanols.

参考文献

• Velisek, J., et al.: J. Agric. Food Chem., 28, 1142 (1980)
• Johnson, J., et al.: Anal. Chem., 62, 2162 (1980)