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1-Bromopentane

1-Bromopentane structure

CAS No:
110-53-2
Formula:
C5H11Br
Chemical Name:
1-Bromopentane
Synonyms:
Pentane,1-bromo-;1-Bromopentane;n-Amyl bromide;n-Pentyl bromide;Amyl bromide;Pentyl bromide;1-Pentyl bromide;NSC 7895
Categories:
Flavors and Fragrances > Synthetic Fragrances

Description

liquid

1-Bromopentane is a chemical reagent used in a multitude of organic syntheses. It is used iron-catalyzed alkylations of aromatic Grignard reagents via cross coupling. It is used in the synthesis of α,γ-diketo acids as reversible inhibitors of Hepatitis C virus NS5b RNA polymerase.

1-Bromopentane Basic Attributes

Molecular Weight：

151.04

Exact Mass：

151.04

BRN：

1730981

EC Number：

203-776-0

UNII：

Z2S4R599P0

NSC Number：

7895

UN Number：

1993

DSSTox ID：

DTXSID3049203

HScode：

29033036

Characteristics

PSA：

XLogP3：

3.27

Appearance：

Clear colorless to light yellow Liquid

Density：

1.24264 g/cm³ @ Temp: 0 °C

Melting Point：

-95 °C

Boiling Point：

129.8 °C

Flash Point：

88 °F

Refractive Index：

n 20/D 1.444(lit.)

Water Solubility：

Practically insoluble in water

Storage Conditions：

Flammables area

Vapor Pressure：

12.60 mmHg

Vapor Density：

>1 (vs air)

Toxicity：

Peritoneal-mouse LD50: 1250 mg/kg

Flammability characteristics：

Inflammable in case of open flame, high temperature, oxidant; decomposes toxic bromide gas upon heating

OH：

3.96e-12 cm3/molecule*sec

Safety Information

Packing level：

III

Hazard category：

Transport codes：

UN 1993 3/PG 3

wgk germany：

hazard class code：

10-36/37/38-51/53-22

safety instructions：

26-36-61-37/39-29-16

RTECS Number：

RZ9770000

Marks：

Xi,F,N,Xn

Storage features：

Treasury is ventilated, low temperature and dry; stored separately from oxidant

Hazard note：

Irritant/Flammable

Stability/Shelf Life：

Stable. Flammable. Incompatible with strong oxidizing agents, strong bases.

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H226-H315-H319-H335

RIDADR：

UN 1993

Fire Hazards：

Flammable - 3rd degree

GHS Classification：

|Warning|H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P391, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 65 companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Toxicity

Toxicity class：

moderately toxic

Name	Type of Test	Exposure Route	Species Observed	Dose/Duration	Toxic Effects	Reference
ACUTE TOXICITY DATA	LD50 - Lethal dose, 50 percent kill	Intraperitoneal	Rodent - mouse	1250 mg/kg	Details of toxic effects not reported other than lethal dose value--	Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 20(12),52,1976
ACUTE TOXICITY DATA	LC50 - Lethal concentration, 50 percent kill	Inhalation	Mammal - species unspecified	26800 mg/m3	Details of toxic effects not reported other than lethal dose value--	Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 18(4),55,1974

Drug Information

MeSH Entry Terms：

1-BPT cpd

1-Bromopentane Use and Manufacturing

Methods of Manufacturing

By n-pentanol and hydrogen bromide.

Uses

Manufacturing Info：

Pentane, 1-bromo-: ACTIVE

Use Classification：

Fire Hazards -> Flammable - 3rd degree

Analysis Methods

Name	Column Shape	Active Phase(℃)	Retention index	Temperature Control	Method	Comments	Reference
Kovats' RI, non-polar column, isothermal	Capillary	HP-1	809.7	0.	isothermal	30. m/0.25 mm/0.25 μm	Wang, Y.Liu, J.Li, N.Shi, G.Jiang, G.Ma, W.Preliminary study of the retention behavior for different compounds using cryogenic chromatography at different initial temperaturesMicrochem. J.2005, 81, 2, 184-190.
Kovats' RI, non-polar column, isothermal	Capillary	HP-1	810.2	10.	isothermal	30. m/0.25 mm/0.25 μm	Wang, Y.Liu, J.Li, N.Shi, G.Jiang, G.Ma, W.Preliminary study of the retention behavior for different compounds using cryogenic chromatography at different initial temperaturesMicrochem. J.2005, 81, 2, 184-190.
Kovats' RI, non-polar column, isothermal	Capillary	HP-1	813.	20.	isothermal	30. m/0.25 mm/0.25 μm	Wang, Y.Liu, J.Li, N.Shi, G.Jiang, G.Ma, W.Preliminary study of the retention behavior for different compounds using cryogenic chromatography at different initial temperaturesMicrochem. J.2005, 81, 2, 184-190.
Kovats' RI, non-polar column, isothermal	Capillary	HP-1	810.9	30.	isothermal	30. m/0.25 mm/0.25 μm	Wang, Y.Liu, J.Li, N.Shi, G.Jiang, G.Ma, W.Preliminary study of the retention behavior for different compounds using cryogenic chromatography at different initial temperaturesMicrochem. J.2005, 81, 2, 184-190.
Kovats' RI, non-polar column, isothermal	Capillary	HP-1	808.5	40.	isothermal	30. m/0.25 mm/0.25 μm	Wang, Y.Liu, J.Li, N.Shi, G.Jiang, G.Ma, W.Preliminary study of the retention behavior for different compounds using cryogenic chromatography at different initial temperaturesMicrochem. J.2005, 81, 2, 184-190.

Computed Properties

Molecular Weight:151.04
XLogP3:3.4
Rotatable Bond Count:3
Exact Mass:150.00441
Monoisotopic Mass:150.00441
Heavy Atom Count:6
Complexity:19.9
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Synthesis Route

Material

n-Pentane

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Guide of 1-Bromopentane

Description
Basic Attributes
Characteristics
Safety Information
Toxicity
Drug Information
Use and Manufacturing
Analysis Methods
Computed Properties
Synthesis Route
Material
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1-Bromopentane

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