7-(diphenylphosphanyl)-8-[7-(diphenylphosphanyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase编号: 134900
• 分子式: C42H38N2O2P2
• 平均质量: 664.710842
• 单一同位素质量: 664.24085173
• SMILES: CN1CCOc2c1ccc(c2c1c(ccc2c1OCCN2C)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
• Canonical SMILES: CN1CCOc2c1ccc(c2c1c2OCCN(c2ccc1P(c1ccccc1)c1ccccc1)C)P(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C42H38N2O2P2/c1-43-27-29-45-41-35(43)23-25-37(47(31-15-7-3-8-16-31)32-17-9-4-10-18-32)39(41)40-38(26-24-36-42(40)46-30-28-44(36)2)48(33-19-11-5-12-20-33)34-21-13-6-14-22-34/h3-26H,27-30H2,1-2H3
• InChIKey: KSYUVEBIHJNKIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(diphenylphosphanyl)-8-[7-(diphenylphosphanyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC传统名: 7-(diphenylphosphanyl)-8-[7-(diphenylphosphanyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine
• 别名: (S)-7,7′-双(二苯基膦)-3,3′,4,4′-四氢-4,4′-二甲基-8,8′-二(2H-1,4-苯并噁嗪); (R)-7,7′-双(二苯基膦)-3,3′,4,4′-四氢-4,4′-二甲基-8,8′-二(2H-1,4-苯并噁嗪); (S)-7,7′-Bis(diphenylphosphino)-3,3′,4,4′-tetrahydro-4,4′-dimethyl-8,8′-bi(2H-1,4-benzoxazine); Solphos SL-A001-1; (R)-7,7′-Bis(diphenylphosphino)-3,3′,4,4′-tetrahydro-4,4′-dimethyl-8,8′-bi(2H-1,4-benzoxazine)

登记号

• CAS号: 649559-68-2; 649559-67-1
• MDL号: MFCD06658120
• PubChem SID: 24865381; 24865380; 162229176
• PubChem CID: 11479388

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 9.518424
• LogD (pH = 7.4): 9.518795
• Log P: 9.5188
• 摩尔折射率: 200.1696 cm^3
• 极化性: 78.41877 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 比旋光度: [α]20/D +137±10°, c = 0.5 in chloroform; [α]20/D -137±10°, c = 0.5 in chloroform

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 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): 3
• 危险公开号: 22
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

产品相关信息

• 纯度: ≥95.0%; ≥95.0% (CHN)
• 光学纯度: ee: ≥99%
• Empirical Formula (Hill Notation): C42H38N2O2P2

详细说明

Sigma Aldrich - 40651

General description
sold in collaboration with Solvias AG

Sigma Aldrich - 40652

General description
sold in collaboration with Solvias AG