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3-Fluoro-4-nitrobenzonitrile

3-Fluoro-4-nitrobenzonitrile structure

CAS No:
218632-01-0
Formula:
C7H3FN2O2
Chemical Name:
3-Fluoro-4-nitrobenzonitrile
Synonyms:
4-Cyano-2-fluoronitrobenzene;Benzonitrile, 3-fluoro-4-nitro-;3-FLUORO-4-NITROBENZONITRIE;3-FLUORO-4-NITROBENZONITRILE
Categories:
Organic Chemistry > Organic Fluorine Compound

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3-Fluoro-4-nitrobenzonitrile Basic Attributes

Molecular Weight：

166.11

Exact Mass：

166.017853

DSSTox ID：

DTXSID20382638

HScode：

2926909090

Characteristics

PSA：

69.6

XLogP3：

1.4

Density：

1.4±0.1 g/cm3

Melting Point：

72-73°C

Boiling Point：

316.4°C at 760 mmHg

Flash Point：

145.2±23.7 °C

Refractive Index：

1.553

Safety Information

Hazard category：

IRRITANT

hazard class code：

safety instructions：

26-36/37/39-45

Marks：

Xi,C

Hazard note：

Irritant

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Danger|H302+H312+H332 (33.33%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]|P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 3 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3-Fluoro-4-nitrobenzonitrile Use and Manufacturing

To a solution of cis-3 -a i nocycl ob utan- 1 -ol hydrochloride (3.04 g, 24.6 mmol) and Et3N (10.3 mL, 73.8 mmol) in EtOH (100.0 mL) was added To the mixture of l-aminocyclopropane-l-carbonitrile hydrochloride (4.0 g, 33.7 mmol) and TEA (13.9 mL, 101 mmol) in EtOH (60.0 mL) was added 3-fluoro-4- nitrobenzonitrile (5.6 g, 33.7 mmol). The mixture was stirred at 90 C for 12 hours. The mixture was concentrated in vacuo and purified by flash silica gel chromatography (petroleum ether/EtOAc = 1/0 to 3/1) to give the product 3-[(l-cyanocyclopropyl)amino]-4- nitrobenzonitrile (2.8 g, 36% yield) as a yellow solid. 1HNMR (400MHz, CDCl3) d 8.34-8.24 (m, 2H), 7.64 (s, 1H), 7.20-7.18 (m, 1H), 1.82-1.79 (m, 2H), 1.45-1.42 (m, 2H).To a solution of

Computed Properties

Molecular Weight:166.11
XLogP3:1.4
Hydrogen Bond Acceptor Count:4
Exact Mass:166.01785550
Monoisotopic Mass:166.01785550
Topological Polar Surface Area:69.6
Heavy Atom Count:12
Complexity:229
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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3-Fluoro-4-nitrobenzonitrile

CAS No.: 218632-01-0

Content: 99.00%

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Guide of 3-Fluoro-4-nitrobenzonitrile

Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
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3-Fluoro-4-nitrobenzonitrile

SDS

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