(2R,3R)-2-[(benzoyloxy)methyl]-4,4-difluoro-5-oxooxolan-3-yl benzoate

• ChemBase编号: 150403
• 分子式: C19H14F2O6
• 平均质量: 376.3076664
• 单一同位素质量: 376.07584461
• SMILES: c1ccc(cc1)C(=O)OC[C@@H]1[C@H](C(C(=O)O1)(F)F)OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)OC[C@H]1OC(=O)C([C@@H]1OC(=O)c1ccccc1)(F)F
• InChI: InChI=1S/C19H14F2O6/c20-19(21)15(27-17(23)13-9-5-2-6-10-13)14(26-18(19)24)11-25-16(22)12-7-3-1-4-8-12/h1-10,14-15H,11H2/t14-,15-/m1/s1
• InChIKey: SHHNEUNVMZNOID-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-2-[(benzoyloxy)methyl]-4,4-difluoro-5-oxooxolan-3-yl benzoate; [(2R,3R)-3-(benzoyloxy)-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
• IUPAC传统名: (2R,3R)-2-[(benzoyloxy)methyl]-4,4-difluoro-5-oxooxolan-3-yl benzoate; [(2R,3R)-3-(benzoyloxy)-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
• 别名: 2-脱氧-2,2-二氟戊呋喃糖-1-酮 3,5-二安息香酸盐; ((2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-oxotetrahydrofuran-2-yl)methyl benzoate; 2-Deoxy-2,2-difluoro-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate

登记号

• CAS号: 122111-01-7
• MDL号: MFCD08458308; MFCD00209570
• PubChem SID: 162244564
• PubChem CID: 9821015

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3588285
• LogD (pH = 7.4): 4.3588285
• Log P: 4.3588285
• 摩尔折射率: 87.2409 cm^3
• 极化性: 33.94446 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 117-119 °C(lit.)
• 比旋光度: [α]25/D +62°, c = 1 in ethyl acetate

安全信息

• 德国WGK号: 3
• 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+%
• Empirical Formula (Hill Notation): C19H14F2O6

详细说明

Sigma Aldrich - 422568

Application
用于制备二氟化嘧啶核苷。1