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4-Fluoro-3-nitrophenol

4-Fluoro-3-nitrophenol structure

CAS No:
2105-96-6
Formula:
C6H4FNO3
Chemical Name:
4-Fluoro-3-nitrophenol
Synonyms:
4-Fluoro-3-nitrophenol;4-Fluoro-3-nitorphenol;3-nitro-4-fluorophenol;4-FLUORO-3-NITROPHENOL98%;2-Fluoro-5-hydroxynitrobenzene
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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4-Fluoro-3-nitrophenol Basic Attributes

Molecular Weight：

157.1

Exact Mass：

157.017517

DSSTox ID：

DTXSID30587834

HScode：

2908999090

Characteristics

PSA：

XLogP3：

1.4

Density：

1.5±0.1 g/cm3

Melting Point：

78-81ºC

Boiling Point：

304.9°C at 760 mmHg

Flash Point：

138.2±23.7 °C

Refractive Index：

1.582

Storage Conditions：

Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Vapor Pressure：

0mmHg at 25°C

Safety Information

Stability/Shelf Life：

Stable under normal temperatures and pressures.

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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, 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 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

4-Fluoro-3-nitrophenol Use and Manufacturing

A solution of DIAD (0.743 mL, 3.82 mmol) in THF (2.00 mL) was added slowly to a solution of To a mixture of Propargyl bromide (80 % in PhMe, 0.355 ml_, 3.18 mmol) was added to a solution of 4-fluoro- 3-nitrophenol (0.500 g, 3.2 mmol) and potassium carbonate (0.440 g, 3.18 mmol) in DMF (10 ml_) at r.t. and the reaction mixture stirred for 3 days. The reaction mixture was then diluted with water and extracted into EtOAc before being dried (MgSCU) and concentrated in vacuo. The residue was purified by chromatography (S1O2, 0-20% EtOAc in PE) and the title compound was isolated as a brown oil (0.620 g, 100 %). 1H NMR 6H (500 MHz, CDC ) d 7.67 (dd, J = 5.0, 2.1 Hz, 1 H), 7.26 (dd, J = 5.2, 2.4 Hz, 2H), 4.77 (d, J = 2.4 Hz, 2H), 2.60 (t, J = 2.4 Hz, 1 H).

Computed Properties

Molecular Weight:157.10
XLogP3:1.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Exact Mass:157.01752115
Monoisotopic Mass:157.01752115
Topological Polar Surface Area:66
Heavy Atom Count:11
Complexity:158
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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