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1-Bromo-5-fluoropentane

1-Bromo-5-fluoropentane structure

CAS No:
407-97-6
Formula:
C5H10BrF
Chemical Name:
1-Bromo-5-fluoropentane
Synonyms:
Pentane,1-bromo-5-fluoro-;1-Bromo-5-fluoropentane
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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1-Bromo-5-fluoropentane Basic Attributes

Molecular Weight：

169.037

Exact Mass：

169.04

DSSTox ID：

DTXSID40193682

HScode：

2903799090

Characteristics

PSA：

XLogP3：

2.4

Density：

1.3604 g/cm³ @ Temp: 25 °C

Boiling Point：

162.0 °C

Flash Point：

50.1ºC

Refractive Index：

1.424

Water Solubility：

Soluble in methanol (in methanol). Slightly soluble in water.

Vapor Pressure：

2.89mmHg at 25°C

Safety Information

Precautionary statement(s)：

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

Hazard Statements：

H315

GHS Classification：

|Warning|H226 (50%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, 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.

1-Bromo-5-fluoropentane Use and Manufacturing

General procedure: To a solution of acetonitrile (5 mL) was added (0.5g, 1.6 mmol) 2-(4-(2- bromoethoxy)phenoxy)tetrahydro-2H-pyran, (0.4g, 3.2 mmol) 3-(fluoromethyl)azetidine hydrochloride, (0.66g, 4.8 mmol) potassium carbonate. The reaction mixture was stirred at 60 C and monitored by TLC. Upon completion, the reaction was extract by ethyl acetate, washed by water, brine and dried over Na2SO4. The organic extracts were evaporated under reduced pressure and purified by flash chromatography (1-10percent methanol in dichloromethane to give 0.45g white solid. (yield, 88percent) 1H NMR (400 MHz, CDCl3) delta 7.04' 6.96 (m, 2H), 6.87' 6.79 (m, 2H), 5.31 (t, J = 3.3 Hz, 1H), 4.56 (dd, J = 47.6, 5.3 Hz, 2H), 3.95 (t, J = 5.5 Hz, 2H), 3.72 ' 3.48 (m, 2H), 3.20 (t, J = 7.0 Hz, 2H), 2.99' 2.88 (m, 1H), 2.86 (t, J = 5.5 Hz, 2H), 2.08' 1.93 (m, 1H), 1.86-1.83 (m, 2H), 1.75' 1.56 (m, 4H). 13C NMR (101 MHz, CDCl3) delta 153.67, 151.25, 117.73, 115.28, 97.31, 84.21 (d, J = 167.0 Hz), 66.89, 62.10, 57.91, 56.56 (d, J = 6.9 Hz), 31.50, 31.40 (d, J = 20.3 Hz), 25.26, 18.94.

Computed Properties

Molecular Weight:169.04
XLogP3:2.4
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:4
Exact Mass:167.99499
Monoisotopic Mass:167.99499
Heavy Atom Count:7
Complexity:31.3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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