220574
(R)-(+)-α-甲基苄基异氰酸酯
99%
别名:
(R)-(+)-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:
251-485-2
Beilstein/REAXYS Number:
3196930
MDL number:
Assay:
99%
Form:
liquid
InChI key
JJSCUXAFAJEQGB-MRVPVSSYSA-N
InChI
1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m1/s1
SMILES string
C[C@@H](N=C=O)c1ccccc1
assay
99%
form
liquid
optical activity
[α]20/D +10°, neat
optical purity
ee: 96% (GLC)
refractive index
n20/D 1.513 (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
- 论文标题： 尼古丁和烟草特异性N-亚硝胺在大鼠体内向4-羟基-4-(3-吡啶基)丁酸的立体选择性代谢。（Trushin N, Hecht SS, 1999）。
- 论文标题： 4-(甲基亚硝胺)-1-(3-吡啶基)-1-丁酮代谢生成的4-(甲基亚硝胺)-1-(3-吡啶基)-1-丁醇的绝对构型。（Hecht SS, Spratt TE, Trushin N, 1997）。
General description
(R)-(+)-α-苯乙基异氰酸酯是一种异氰酸类有机化合物。可合成用于不对称催化的手性配体。这种配体在对映选择性反应中起重要作用，使反应生成单种对映体产物。
signalword
Danger
Hazard Classifications
Acute Tox. 2 Inhalation - 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
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)
Myriam Matoga et al.
Journal of enzyme inhibition and medicinal chemistry, 17(6), 375-379 (2003-04-10)
The derivatization of racemic 5-[(2-methylphenoxy)methyl]-2-amino-2-oxazoline, developed as an imidazoline binding sites ligand, with (+)-(R)-alpha-methylbenzyl isocyanate was performed in chloroform. The reaction led to two pairs of diastereomers, which were separated by RP-HPLC. A kinetic study of the derivatization reaction was
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