2H-1,3-benzodioxol-5-ylmethanol

• ChemBase编号: 89446
• 分子式: C8H8O3
• 平均质量: 152.14732
• 单一同位素质量: 152.04734412
• SMILES: O1c2c(ccc(c2)CO)OC1
• Canonical SMILES: OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H8O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,9H,4-5H2
• InChIKey: BHUIUXNAPJIDOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2H-1,3-benzodioxol-5-ylmethanol
• IUPAC传统名: 1,3-benzodioxole-5-methanol
• 别名: 胡椒醇; 3,4-亚甲二氧基苯甲醇; 3,4-亚甲二氧苄醇; 5-羟甲基苯并-1,3-二噁环戊烷; 3,4-(亚甲二氧基)苄醇; Piperonyl alcohol; 1,3-Benzodioxole-5-methanol; 3,4-(Methylenedioxy)benzyl alcohol; 3,4-(Methylenedioxy)phenylmethanol; 3,4-Methylendioxybenzyl alcohol 98%; 3,4-Methylenedioxybenzyl Alcohol; PIPERONYL ALCOHOL; benzo[d][1,3]dioxol-5-ylmethanol; (1,3-Benzodioxol-5-yl)methanol; Piperonyl alcohol; 3,4-(Methylenedioxy)benzyl alcohol

登记号

• CAS号: 495-76-1
• EC号: 207-808-4
• MDL号: MFCD00005836
• Beilstein号: 136113
• PubChem SID: 24898572; 162076326; 24887360
• PubChem CID: 10322

理论计算性质

• Acid pKa: 14.92659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8291295
• LogD (pH = 7.4): 0.8291295
• Log P: 0.8291295
• 摩尔折射率: 38.6408 cm^3
• 极化性: 15.268672 Å^3
• 极化表面积: 38.69 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: 50-54 °C(lit.); 50-55°C; 53-55°C
• 沸点: 156-158°C/16mm
• 闪点: >110°C(230°F); >113 °C; >235.4 °F

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥95.0% (GC); 98%
• 级别: purum
• Empirical Formula (Hill Notation): C8H8O3
• 分类: Derivatives & analogs of Natural Compounds

详细说明

MP Biomedicals - 05217594

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P49406

包装
25, 100 g in poly bottle

参考文献

• Has been used, in the presence of imidazole, to esterify amino acids as a means of protection. The esters are rapidly cleaved by TFA: Austral. J. Chem., 24, 2193 (1971).