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4-Amino-3-chlorobenzonitrile

4-Amino-3-chlorobenzonitrile structure

CAS No:
21803-75-8
Formula:
C7H5ClN2
Chemical Name:
4-Amino-3-chlorobenzonitrile
Synonyms:
BUTTPARK 29\06-54;3-CHLORO-4-AMINOBENZONITRILE;3-CHLORO-4-AMINBENZONITRILE;4-AMINO-3-CHLOROBENZONITRILE;2-CHLORO-4-CYANOANILINE;4-Amino-3-chlorobenzonitrile,97%;1-aMino-2-chloro-4-cyanobenzene
Categories:
Food Additives > Sweeteners

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Description

white to light yellow crystal powder

4-Amino-3-chlorobenzonitrile Basic Attributes

Molecular Weight：

152.58

Exact Mass：

152.014130

BRN：

1817655

EC Number：

-0

DSSTox ID：

DTXSID10334186

HScode：

2926909090

Characteristics

PSA：

49.8

XLogP3：

Appearance：

white to light yellow crystal powder

Density：

1.3±0.1 g/cm3

Melting Point：

102-105 °C(lit.)

Boiling Point：

277.8°C at 760 mmHg

Flash Point：

121.8±23.2 °C

Refractive Index：

1.610

Vapor Pressure：

0.00442mmHg at 25°C

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

3276

wgk germany：

hazard class code：

36/37/38-20/21/22

safety instructions：

26-36/37-36/37/39

Marks：

Xi,Xn

Hazard note：

Harmful/Irritant

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Danger|H301 (11.36%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 44 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

4-Amino-3-chlorobenzonitrile Use and Manufacturing

Step 1: To a stirred solution of 4-aminobenzonitrile (10.0 g, 84.7 mmol) in MeCN (100 mL) at 90 °C was slowlyadded N-chlorosuccinimide (12.4 g, 93 mmol). After the addition of N-chlorosuccinimide, the reaction mixture was stirredat 90 °C for 2 h. The reaction mixture was then cooled to rt and concentrated under reduced pressure. The residue wasdissolved in 500 mL of CH2Cl2 and washed with 5percent aq NaOH. The organic layer was dried over MgSO4 and concentratedunder reduced pressure to give 4-amino-3-chlorobenzonitrile as a tan solid (12.2 g, 95percent). 1H NMR (300 MHz, CDCl3)δ 7.54 (d, J= 1.7 Hz, 1H), 7.35 (dd, J= 1.8, 8.4 Hz, 1H), 6.77 (d, J = 8.5 Hz, 1H), 4.63 (br s, 2H).3-chloro-4-cyanoaniline. Preparation of 4-Amino-3-chloro-benzoic Acid A suspension of As examples of relevant diazo compounds the following amines may be mentioned: ... 1-amino-2-trifluoromethyl-4-chlorobenzene, 1-amino-2-cyano-4-chlorobenzene, 1-amino-2-carbomethoxy-4-chlorobenzene, 1-amino-2-carbomethoxy-4-nitrobenzene, General procedure: To an ice-cold suspension of nicotinoyl chloride hydrochloride(I) (1.78 g, 10 mmol) and appropriate 4-aminobenzonitrile (IIa-g) (10 mmol, 1.0 equiv) in acetonitrile(50 ml) under nitrogen was added triethylamine (8.1 g, 11.15 ml, 40 mmol, 4.0 equiv) dropwise over 30 min. The resulting suspensionwas stirred at 0 C for 1 h then at room temperatureovernight. The reaction mixture was evaporated, diluted withEtOAc, washed with 10% HCl, brine, dried over anhydrousNa2SO4 and concentrated in vacuo. The resulting solid waswashed with diethyl ether and dried to yield the desired compounds(IIIa-g) in 50-90% yield.

Computed Properties

Molecular Weight:152.58
XLogP3:2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Exact Mass:152.0141259
Monoisotopic Mass:152.0141259
Topological Polar Surface Area:49.8
Heavy Atom Count:10
Complexity:160
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Recommended Suppliers of 4-Amino-3-chlorobenzonitrile

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4-Amino-3-chlorobenzonitrile

CAS No.: 21803-75-8

Content: 99.00%

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4-Amino-3-Chlorobenzonitrile/CAS:21803-75-8

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CAS No.: 21803-75-8

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Guide of 4-Amino-3-chlorobenzonitrile

Description
Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
Latest News
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4-Amino-3-chlorobenzonitrile

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