1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol

• ChemBase编号: 139648
• 分子式: C20H22O2
• 平均质量: 294.38748
• 单一同位素质量: 294.16197994
• SMILES: c1cc(c(c2c1CCCC2)c1c(ccc2c1CCCC2)O)O
• Canonical SMILES: Oc1ccc2c(c1c1c(O)ccc3c1CCCC3)CCCC2
• InChI: InChI=1S/C20H22O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h9-12,21-22H,1-8H2
• InChIKey: UTXIFKBYNJRJPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
• IUPAC传统名: 1-(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
• 别名: (S)-(-)-5,5′,6,6′,7,7′,8,8′-八氢-1,1′-联-2-萘酚; (R)-(+)-5,5′,6,6′,7,7′,8,8′-八氢-1,1′-2-萘酚; 5,5′,6,6′,7,7′,8,8′-八氢-1,1′-联-2-萘酚; (S)-(-)-5,5′,6,6′,7,7′,8,8′-Octahydro-1,1′-bi-2-naphthol; (R)-(+)-5,5′,6,6′,7,7′,8,8′-Octahydro-1,1′-2-naphthol; 5,5′,6,6′,7,7′,8,8′-Octahydro-1,1′-bi-2-naphthol; (R)-5,5',6,6',7,7',8,8'-Octahydro[1,1'-binaphthalene]-2,2'-diol

登记号

• CAS号: 65355-00-2; 65355-14-8; 39648-74-3
• MDL号: MFCD02093485
• PubChem SID: 162233896; 24878480; 24878479; 24880524; 24882433
• PubChem CID: 3694111

理论计算性质

• Acid pKa: 9.598488
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.9178147
• LogD (pH = 7.4): 5.9151216
• Log P: 5.917849
• 摩尔折射率: 90.1204 cm^3
• 极化性: 35.501812 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 138-142 °C(lit.); 160-166 °C(lit.); 165-169 °C(lit.)
• 比旋光度: [α]20/D +73°, c = 1 in THF; [α]20/D +75°, c = 1 in THF; [α]20/D -75°, c = 1 in THF

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi)
• 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: 36/37/38; 36-50/53
• 安全公开号: 26; 26-36; 26-60-61
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335; H319-H410
• GHS警示性声明: P261-P305 + P351 + P338; P273-P305 + P351 + P338-P501
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

产品相关信息

• 纯度: 95%; 97%
• 光学纯度: ee: 99% (HPLC)
• 线性分子式: (C10H10OH)2
• Empirical Formula (Hill Notation): C20H22O2

详细说明

Sigma Aldrich - 540560

包装
1 g in glass bottle

Sigma Aldrich - 540579

包装
1 g in glass bottle
100 mg in glass bottle

Sigma Aldrich - 631671

包装
1 g in glass bottle

Sigma Aldrich - 569917

包装
1, 5 g in glass bottle