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4-Cyano-2-fluorophenol

4-Cyano-2-fluorophenol structure

CAS No:
405-04-9
Formula:
C7H4FNO
Chemical Name:
4-Cyano-2-fluorophenol
Synonyms:
Benzonitrile,3-fluoro-4-hydroxy-;3-Fluoro-4-hydroxybenzonitrile;4-Hydroxy-3-fluorobenzonitrile;4-Cyano-2-fluorophenol;2-Fluoro-4-cyanophenol
Categories:
Organic Chemistry > Organic Fluorine Compound

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Description

Off-white Crysstalline

4-Cyano-2-fluorophenol Basic Attributes

Molecular Weight：

137.11

Exact Mass：

137.11

DSSTox ID：

DTXSID90382367

HScode：

2926909090

Characteristics

PSA：

XLogP3：

1.4

Density：

1.3±0.1 g/cm3

Melting Point：

134 °C

Boiling Point：

253.9°C at 760 mmHg

Flash Point：

107.4±23.2 °C

Refractive Index：

1.559

Vapor Pressure：

0.0111mmHg at 25°C

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

3439

hazard class code：

20/21/22-36/37/38

safety instructions：

26-36/37/39-37/39

Marks：

Hazard note：

Irritant

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, P501

Hazard Statements：

H301

GHS Classification：

|Danger|H301+H311+H331 (14.29%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]|P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 7 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

4-Cyano-2-fluorophenol Use and Manufacturing

BBrTo a solution of 4-bromo-2-fluoro phenol 14-I (500 mg, 2.62 mmol) in DMF (15 mL) was addedzinc cyanide (492 mg, 4.2 mmol) and terakis(triphenylphosphine)palladium (302 mg , 0.262mmol) and the solution was stirred at 120 °C for 2 h. The reaction mixture was cooled to roomtemperature and the black precipitate was removed by filteration. After concentrating the filtrate, saturated aqueous NaHCO3 solution was added into the residue mixture was extracted with ethylacetate (3 × 20 mL). The organic layer was washed with brine, dried over anhyd. Na2SO4 andconcentrated to get crude product which was purified by column chromatography using pet.Ether:EtOAc (8:2) to give 250 mg 4-cyano-2fluoro phenol 14-II.

Computed Properties

Molecular Weight:137.11
XLogP3:1.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Exact Mass:137.027691913
Monoisotopic Mass:137.027691913
Topological Polar Surface Area:44
Heavy Atom Count:10
Complexity:162
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes