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174335

Sigma-Aldrich

2-Amino-5-chlorobenzonitrile

98%

Synonym(s):

5-Chloroanthranilonitrile

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About This Item

Linear Formula:
H2NC6H3(Cl)CN
CAS Number:
5922-60-1
Molecular Weight:
152.58
EC Number:
227-651-5
MDL number:
MFCD00017106
UNSPSC Code:
12352100
PubChem Substance ID:
24850479
NACRES:
NA.22

Quality Level

100

Assay

98%

bp

132-135 °C/0.5 mmHg (lit.)

mp

96-99 °C (lit.)

SMILES string

Nc1ccc(Cl)cc1C#N

InChI

1S/C7H5ClN2/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,10H2

InChI key

QYRDWARBHMCOAG-UHFFFAOYSA-N

Related Categories

General description

The vibrational spectra of 2-amino-5-chlorobenzonitrile was studied using density functinal theory.

Application

2-Amino-5-chlorobenzonitrile was used to build up the 2,2-dioxide-1H-2,1,3-benzothiadiazine ring system.

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Classifications

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

Target Organs

Respiratory system

WGK

WGK 3

Flash Point(F)

235.4 °F

Flash Point(C)

113 °C

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

新产品

Certificates of Analysis (COA)

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V Krishnakumar et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 71(2), 465-470 (2008-04-22)
The vibrational spectra of 2-amino-5-chloro benzonitrile (ACB) have been obtained by density functional theory (DFT) calculations. Normal coordinate analysis has been carried out to support the vibrational analysis. The results were compared with the experimental values. With the help of
J W Corbett et al.
Bioorganic & medicinal chemistry letters, 10(2), 193-195 (2000-02-15)
Benzothiadiazine non-nucleoside reverse transcriptase inhibitors (NNRTIs) of HIV have been synthesized via a novel process to afford active inhibitors, with the most potent compound exhibiting an IC90 = 180 nM in a whole cell assay. The 2,2-dioxide-1H-2,1,3-benzothiadiazine ring system was
Jiayin Hu et al.
ChemSusChem, 11(24), 4219-4225 (2018-11-16)
The efficient transformation of CO2 into value-added chemicals with green, abundant, and cheap catalysts is an interesting and challenging topic in both green and sustainable chemistry. In this study, a series of salt-lake brines were used for the first time

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