4-{4-[4-hydroxy(2,6-2H2)phenyl](2,2,5,5-2H4)hex-3-en-3-yl}(3,5-2H2)phenol

• ChemBase编号: 134934
• 分子式: C18H20O2
• 平均质量: 268.3502
• 单一同位素质量: 268.14632988
• SMILES: c1cc(ccc1/C(=C(\c1ccc(cc1)O)/CC)/CC)O
• Canonical SMILES: CC/C(=C(/c1ccc(cc1)O)\CC)/c1ccc(cc1)O
• InChI: InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3
• InChIKey: RGLYKWWBQGJZGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-hydroxy(2,6-^2H₂)phenyl](2,2,5,5-^2H₄)hex-3-en-3-yl}(3,5-^2H₂)phenol
• IUPAC传统名: 4-{4-[4-hydroxy(2,6-^2H₂)phenyl](2,2,5,5-^2H₄)hex-3-en-3-yl}(3,5-^2H₂)phenol
• 别名: 二乙基-1,1,1′,1′-d4-己烯雌酚-3,3′,5,5′-d4（E 构型和 Z 构型混合物）; Diethyl-1,1,1′,1′-d4-stilbestrol-3,3′,5,5′-d4 (mixture of E- and Z- forms)

登记号

• PubChem SID: 162229209
• PubChem CID: 71308989

理论计算性质

• Acid pKa: 9.129198
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.1937814
• LogD (pH = 7.4): 5.185866
• Log P: 5.193883
• 摩尔折射率: 83.2406 cm^3
• 极化性: 32.146458 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 169-172 °C(lit.)
• 质量偏移: M+8

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有毒(Toxic) (T)
• 联合国危险货物编号: 3077
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 45-61-36/37/38-51/53
• 安全公开号: 53-36/37/39-45-60-61
• GHS危险品标识: GHS07; GHS08; GHS09
• GHS警示词: Danger
• GHS危险声明: H315-H319-H335-H350-H360-H410
• GHS警示性声明: P201-P261-P273-P305 + P351 + P338-P308 + P313-P501
• RID/ADR: UN 3077 9/PG 3

产品相关信息

• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 276.25 by atom % calculation
• Empirical Formula (Hill Notation): C18D8H12O2

详细说明

Sigma Aldrich - 614289

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.