质量水平
检测方案
98%
形式
liquid
折射率
n20/D 1.386 (lit.)
bp
119.2 °C/750 mmHg (lit.)
密度
0.806 g/mL at 25 °C (lit.)
SMILES字符串
CCCCCCCF
InChI
1S/C7H15F/c1-2-3-4-5-6-7-8/h2-7H2,1H3
InChI key
BITLXSQYFZTQGC-UHFFFAOYSA-N
一般描述
Specific rotations of chiral conformers of 1-fluoroheptane were computed using an approach in which localization is enforced throughout the orbital optimization and subsequent linear response computation.
警示用语：
Danger
危险分类
Eye Irrit. 2 - Flam. Liq. 2 - Skin Irrit. 2 - STOT SE 3
靶器官
Respiratory system
WGK
WGK 3
闪点(°F)
closed cup
闪点(°C)
closed cup
个人防护装备
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
法规信息
危险化学品
Harley R McAlexander et al.
Physical chemistry chemical physics : PCCP, 14(21), 7830-7836 (2012-05-01)
The impact of orbital localization on the efficiency and accuracy of the optimized-orbital coupled cluster model is examined for the prediction of chiroptical properties, in particular optical rotation. The specific rotations of several test cases-(P)-[4]triangulane, (S)-1-phenylethanol, and chiral conformers of
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