2-[chloro(2H2)methyl](2H3)oxirane

• ChemBase编号: 150237
• 分子式: C3H5ClO
• 平均质量: 92.5242
• 单一同位素质量: 92.00289246
• SMILES: C1C(O1)CCl
• Canonical SMILES: ClCC1CO1
• InChI: InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2
• InChIKey: BRLQWZUYTZBJKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[chloro(^2H₂)methyl](^2H₃)oxirane
• IUPAC传统名: 2-[chloro(^2H₂)methyl](^2H₃)oxirane
• 别名: 环氧氯丙烷-d5; 2-(Chloromethyl)oxirane-d5; (Chloromethyl)ethylene-d5 Oxide; (Chloromethyl)oxirane-d5; (RS)-Epichlorhydrin-d5; (+/-)-Epichlorohydrin-d5; 1,2-Epoxy-3-chloropropane-d5; 1-Chloro-2,3-epoxypropane-d5; 2,3-Epoxypropyl Chloride-d5; Glycerol Epichlorohydrin-d5; Glycidyl Chloride-d5; J 006-d5; NSC 6747-d5; dl-α-Epichlorohydrin-d5; α-Epichlorohydrin-d5; γ-Chloropropylene Oxide-d5; Epichlorohydrin-d5; Epichlorohydrin-d5

登记号

• CAS号: 69533-54-6
• MDL号: MFCD00144250
• PubChem SID: 162244398; 24872756
• PubChem CID: 16213567

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.6772814
• LogD (pH = 7.4): 0.6772814
• Log P: 0.6772814
• 摩尔折射率: 20.057 cm^3
• 极化性: 8.119023 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: -57 °C(lit.)
• 沸点: 115-117 °C(lit.)
• 闪点: 33 °C; 91.4 °F
• 密度: 1.247 g/mL at 25 °C
• 折射率: n20/D 1.438(lit.)
• 质量偏移: M+5

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2023
• 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): 2
• 危险公开号: 45-10-23/24/25-34-43
• 安全公开号: 53-45
• GHS危险品标识: GHS02; GHS05; GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H226-H301-H311-H314-H317-H331-H350
• GHS警示性声明: P201-P261-P280-P301 + P310-P305 + P351 + P338-P310
• RID/ADR: UN 2023 6.1/PG 2

产品相关信息

• 同位素纯度: 98 atom % D
• 其他组分: hydroquinone as stabilizer
• Mol. Weight: mol wt 97.45 by atom % calculation
• Empirical Formula (Hill Notation): C3D5ClO

详细说明

Sigma Aldrich - 492515

包装
1 g in ampule
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 - E582302

Used as a solvent for natural and synthetic resins, gums, cellulose esters and ethers, paints, varnishes, nail enamels and lacquers, cement for Celluloid. Also, it is used as stabilizer.

参考文献

• Smyth, H.F., et al.: J. Ind. Hyg. Toxicol., 30, 63 (1948)