220566
(S)-(-)-α-甲基苄基异氰酸酯
98%
别名:
(S)-(-)-1-苯乙基异氰酸酯
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关于此项目
线性分子式:
C6H5CH(CH3)NCO
化学文摘社编号:
分子量:
147.17
UNSPSC Code:
12352118
NACRES:
NA.22
PubChem Substance ID:
EC Number:
238-698-6
Beilstein/REAXYS Number:
4230972
MDL number:
Assay:
98%
Form:
liquid
InChI key
JJSCUXAFAJEQGB-QMMMGPOBSA-N
InChI
1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m0/s1
SMILES string
C[C@H](N=C=O)c1ccccc1
assay
98%
form
liquid
optical activity
[α]20/D −10°, neat
optical purity
ee: 96% (GLC)
refractive index
n20/D 1.5145 (lit.)
bp
55-56 °C/2.5 mmHg (lit.)
density
1.045 g/mL at 20 °C (lit.)
functional group
amine, isocyanate, phenyl
storage temp.
2-8°C
Quality Level
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Application
(S)-(-)-α-甲基苄基异氰酸酯可作为拆分外消旋 (±)-6aR,11aR-高丽槐素的手性辅助剂，得到 (-)-形式，这是合成 (-)-卡本格林 A-I 的关键中间体。
General description
(S)-(-)-α-甲基苄基异氰酸酯是拆分对映体常用的手性衍生剂。
signalword
Danger
Hazard Classifications
Acute Tox. 2 Inhalation - Aquatic Chronic 3 - Eye Irrit. 2 - Resp. Sens. 1 - Skin Irrit. 2 - Skin Sens. 1 - STOT SE 3
target_organs
Respiratory system
存储类别
6.1A - Combustible acute toxic Cat. 1 and 2 / very toxic hazardous materials
wgk
WGK 3
flash_point_f
149.0 °F - closed cup
flash_point_c
65 °C - closed cup
ppe
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Absolute configuration and total synthesis of (-)-cabenegrin AI.
Tokes AL, et al.
Tetrahedron, 55(30), 9283-9296 (1999)
Resolution of salbutamol enantiomers in human urine by reversed-phase high performance liquid chromatography after derivatization with (S)-(-)-a-methylbenzyl isocyanate.
Kim KH, et al.
Archives of Pharmacal Research, 20(5), 486-490 (1997)
Determination of pindolol enantiomers in human plasma and urine by simple liquid-liquid extraction and high-performance liquid chromatography.
Beal JL and Tett SE
Journal of Chromatography. B, Biomedical Applications, 715(2), 409-415 (1998)
Determination of the optical purity of (R)-terbutaline by 1 H-NMR and RP-LC using chiral derivatizing agent,(S)-(-)-a-methylbenzyl isocyanate.
Kim KH, et al.
Journal of Pharmaceutical and Biomedical Analysis, 25(5), 947-956 (2001)
High-performance liquid chromatographic determination of the enantiomers of beta-adrenoceptor blocking agents in biological fluids. II. Studies with atenolol.
S K Chin et al.
Journal of chromatography, 489(2), 438-445 (1989-04-14)
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