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Home > Encyclopedia > 3-Cyano-5-fluorobenzoic acid

3-Cyano-5-fluorobenzoic acid

3-Cyano-5-fluorobenzoic acid structure

3-Cyano-5-fluorobenzoic acid 

structure
  • CAS No:

    327056-74-6

  • Formula:

    C8H4FNO2

  • Chemical Name:

    3-Cyano-5-fluorobenzoic acid

  • Synonyms:

    Benzoic acid,3-cyano-5-fluoro-;3-Cyano-5-fluorobenzoic acid;3-Fluoro-5-cyanobenzoic acid

  • Categories:

    Organic Chemistry  >  Organic Fluorine Compound

3-Cyano-5-fluorobenzoic acid Basic Attributes

165.12

165.12

DTXSID80374094

2926909090

Characteristics

61.1

1.3

1.4±0.1 g/cm3

172-173°C

317ºC at 760 mmHg

145.5±23.7 °C

1.565

Safety Information

IRRITANT, TOXIC

2811

22

T,Xi,Xn

P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P311, P312, P321, P322, P330, P361, P363, P403+P233, P405, P501

H301

|Danger|H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P311, P312, P321, P322, P330, P361, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3-Cyano-5-fluorobenzoic acid Use and Manufacturing

The crude methyl 3-chloro-5-cyanobenzoate was treated with a solution of sodium hydroxide (45 ml of 4 N solution, 180 mmol) in methanol (350 mL) at ambient temperature for 4 hours. The crude methyl 3-chloro-5-cyanobenzoate was treated with a solution of sodium hydroxide (45 ml of 4 N solution, 180 mmol) in methanol (350 mL) at ambient temperature for 4 hours.

Computed Properties

Molecular Weight:165.12
XLogP3:1.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:165.02260653
Monoisotopic Mass:165.02260653
Topological Polar Surface Area:61.1
Heavy Atom Count:12
Complexity:233
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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