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Merck
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376582

Sigma-Aldrich

3-氯-4-氟苯甲腈

99%

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About This Item

线性分子式:
ClC6H3(F)CN
CAS号:
117482-84-5
分子量:
155.56
MDL编号:
MFCD00015431
UNSPSC代码:
12352100
PubChem化学物质编号:
24863454
NACRES:
NA.22

方案

99%

mp

69-71 °C (lit.)

官能团

chloro
fluoro
nitrile

SMILES字符串

Fc1ccc(cc1Cl)C#N

InChI

1S/C7H3ClFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H

InChI key

VAHXXQJJZKBZDX-UHFFFAOYSA-N

一般描述

The FTIR and Raman spectra of 3-chloro-4-fluorobenzonitrile by ab initio HF and density functional method has been reported. Reaction of 3-chloro-4-fluorobenzonitrile with potassium fluoride in 1,3-dimethylimidazolidine-2-one (DMI) has been reported.

应用

3-Chloro-4-fluorobenzonitrile may be used in the preparation of ethyl 5-(2-chloro-4-cyanophenoxy)indoline-1-carboxylate and 3-chloro-4-(indolin-5-yloxy)benzonitrile.

象形图

Exclamation mark
GHS07

警示用语：

Warning

危险分类

Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

靶器官

Respiratory system

储存分类代码

11 - Combustible Solids

WGK

WGK 3

闪点(°F)

Not applicable

闪点(°C)

Not applicable

个人防护装备

dust mask type N95 (US), Eyeshields, Gloves

历史批次信息供参考:

分析证书(COA)

Lot/Batch Number
S56921V
STBB3551V
STBB3551
S56921
13005HE

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N Sundaraganesan et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 71(3), 1134-1139 (2008-05-02)
In this work, the experimental and theoretical spectra of 3-chloro-4-fluoro benzonitrile (3C4FBN) were studied. The Fourier transform infrared and Fourier transform Raman spectra of 3C4FBN were recorded in the solid phase. The optimized geometry was calculated by HF and B3LYP
S Igarashi et al.
Chemical & pharmaceutical bulletin, 48(11), 1689-1697 (2000-11-22)
While searching for novel nonsteroidal inhibitors of human and rat prostatic 5alpha-reductases, we found a new series of indoline and aniline derivatives that showed potent inhibitory activities for both enzymes. Among them, 3-chloro-4-¿[1-(4-phenoxybenzyl)indolin-5-yl]oxylbenzoic acid (2e, YM-36117) showed a more potent
Synthesis of 3, 4-difluorobenzonitrile and monofluorobenzonitriles by means of halogen-exchange fluorination.
Suzuki H and Kimura Y.
Journal of Fluorine Chemistry, 52(3), 341-351 (1991)

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