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1-Bromo-3-phenylpropane
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Name

1-Bromo-3-phenylpropane

 EINECS 211-294-7
CAS No. 637-59-2 Density 1.31g/cm3
PSA 0.00000 LogP 3.01410
Solubility Insoluble in water Melting Point -10°C (estimate)
Formula C9H11Br Boiling Point 220.2 °C at 760 mmHg
Molecular Weight 199.09 Flash Point 101.7 °C
Transport Information N/A Appearance colorless to light yellow liquid
Safety 26-37/39 Risk Codes 22-36/37/38
Molecular Structure Molecular Structure of 637-59-2 (1-Bromo-3-phenylpropane) Hazard Symbols IrritantXi
Synonyms

(3-Bromopropyl)benzene;(g-Bromopropyl)benzene;1-Bromo-3-phenylpropane;1-Phenyl-3-bromopropane;3-Bromo-1-phenylpropane;3-Phenyl-1-bromopropane;3-Phenylpropyl bromide;NSC 133438;

Article Data 85

1-Bromo-3-phenylpropane Synthetic route

122-97-4

3-Phenyl-1-propanol

637-59-2

1-Bromo-3-phenylpropane

Conditions
ConditionsYield
With polystyrene-supported triphenylphosphine dibromide In chloroform at 61℃; for 3h;100%
Stage #1: 3-Phenyl-1-propanol With diisopropyl-carbodiimide; copper(II) bis(trifluoromethanesulfonate) In tetrahydrofuran at 100℃; for 0.0833333h; microwave irradiation;
Stage #2: With Acetyl bromide In tetrahydrofuran at 150℃; for 0.0833333h; microwave irradiation; Further stages.;		98%
With allyl bromide; 1,1'-carbonyldiimidazole In acetonitrile for 1.5h; Heating;97%
3742-75-4

3-phenylpropyl 4-methylbenzenesulfonate

637-59-2

1-Bromo-3-phenylpropane

Conditions
ConditionsYield
With 1-n-butyl-3-methylimidazolim bromide at 50℃; for 1h; Concentration; Temperature; Time; Inert atmosphere; Green chemistry;100%
With lithium bromide In [(2)H6]acetone at 20℃; for 32h; Inert atmosphere;95%
With potassium bromide In N,N-dimethyl-formamide at 20℃; for 12h; Product distribution / selectivity;94%
69804-99-5

3-phenylpropanol methanesulfonate

637-59-2

1-Bromo-3-phenylpropane

Conditions
ConditionsYield
With 1-n-butyl-3-methylimidazolim bromide at 50℃; for 1h; Concentration; Temperature; Time; Inert atmosphere; Green chemistry;100%
With sodium bromide In N,N-dimethyl-formamide at 25 - 30℃;80%
With sodium tetrahydroborate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 18h;
866942-21-4

2-(3-Phenyl-propoxysulfonyl)-benzoic acid 1,4,7,10-tetraoxa-cyclododec-2-ylmethyl ester

637-59-2

1-Bromo-3-phenylpropane

Conditions
ConditionsYield
With lithium bromide In acetone at 20℃; for 1.3h; Product distribution; Further Variations:; Reagents; Temperatures; reaction time;98%
With lithium bromide In [(2)H6]acetone at 20℃; for 1.3h; Inert atmosphere;95%
866942-17-8

2-(3-phenyl-propoxysulfonyl)-benzoic acid 2-methoxy-ethyl ester

637-59-2

1-Bromo-3-phenylpropane

Conditions
ConditionsYield
With lithium bromide In acetone for 0.3h; Product distribution; Further Variations:; Reagents; Temperatures; reaction time; Heating;97%
With lithium bromide In [(2)H6]acetone at 20℃; for 12h; Inert atmosphere;95%
866942-18-9

3-phenylpropyl 2-(methoxyethoxyethylcarboxy)-1-benzosulfonate

637-59-2

1-Bromo-3-phenylpropane

Conditions
ConditionsYield
With lithium bromide In acetone for 0.1h; Product distribution; Further Variations:; Reagents; Temperatures; reaction time; Heating;97%
With lithium bromide In acetone for 0.1h; Product distribution / selectivity; Heating / reflux;97%
With lithium bromide In [(2)H6]acetone at 20℃; for 5h; Inert atmosphere;95%
866942-16-7

3-phenylpropyl 2-(methylcarboxy)-1-benzenesulfonate

637-59-2

1-Bromo-3-phenylpropane

Conditions
ConditionsYield
With lithium bromide In acetone for 0.75h; Product distribution; Further Variations:; Reagents; reaction time; Heating;96%
With lithium bromide In acetone for 0.75h; Product distribution / selectivity; Heating / reflux;96%
With sodium bromide In acetone for 3h; Product distribution / selectivity; Heating / reflux;94%
With potassium bromide In acetone for 15h; Product distribution / selectivity; Heating / reflux;92%
501-52-0

3-Phenylpropionic acid

637-59-2

1-Bromo-3-phenylpropane

Conditions
ConditionsYield
With indium(III) bromide; trimethylsilyl bromide; 1,1,3,3-Tetramethyldisiloxane In chloroform at 20 - 60℃; for 1.08333h; Reagent/catalyst; Solvent; Sealed tube; Inert atmosphere;96%
With trimethylsilyl bromide; 1,1,3,3-Tetramethyldisiloxane; indium tribromide In chloroform at 60℃; for 1h; Reagent/catalyst; Sealed tube; Inert atmosphere;96%
With indium(III) bromide; 1,1,3,3-Tetramethyldisiloxane; trimethylsilyl cyanide In chloroform at 60℃; Inert atmosphere;
866942-19-0

2-(3-phenyl-propoxysulfonyl)-benzoic acid 2-[2-(2-methoxy-ethoxy)-ethoxy]-ethyl ester

637-59-2

1-Bromo-3-phenylpropane

Conditions
ConditionsYield
With lithium bromide In [(2)H6]acetone at 20℃; for 3.3h; Inert atmosphere;95%
With sodium bromide In acetone for 3.6h; Product distribution; Further Variations:; Reagents; Temperatures; reaction time; Heating;94%
866942-20-3

2-(3-phenyl-propoxysulfonyl)-benzoic acid 2-{2-[2-(2-methoxy-ethoxy)-ethoxy]-ethoxy}-ethyl ester

637-59-2

1-Bromo-3-phenylpropane

Conditions
ConditionsYield
With sodium bromide In acetone for 2.5h; Product distribution; Further Variations:; Reagents; Temperatures; reaction time; Heating;95%
With lithium bromide In [(2)H6]acetone at 20℃; for 2.3h; Inert atmosphere;95%

1-Bromo-3-phenylpropane Specification

The Benzene,(3-bromopropyl)-, with CAS registry number 637-59-2, belongs to the following product category: Bromine Compounds. It has the systematic name of (3-bromopropyl)benzene. This chemical is a kind of colorless to light yellow liquid. The main use of this chemical is for organic synthesis.What's more, its EINECS is 211-294-7.

Physical properties of Benzene,(3-bromopropyl)-: (1)ACD/LogP: 3.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.72; (4)ACD/LogD (pH 7.4): 3.72; (5)ACD/BCF (pH 5.5): 394.87; (6)ACD/BCF (pH 7.4): 394.87; (7)ACD/KOC (pH 5.5): 2512.75; (8)ACD/KOC (pH 7.4): 2512.75; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: Å2; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 48.16 cm3; (15)Molar Volume: 151.9 cm3; (16)Polarizability: 19.09×10-24cm3; (17)Surface Tension: 37.4 dyne/cm; (18)Density: 1.31 g/cm3; (19)Flash Point: 101.7 °C; (20)Enthalpy of Vaporization: 43.8 kJ/mol; (21)Boiling Point: 220.2 °C at 760 mmHg; (22)Vapour Pressure: 0.17 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-phenyl-propan-1-ol. This reaction will need reagent hydrobromic acid.

Uses of Benzene,(3-bromopropyl)-: it can be used to produce 1-(3-bromo-propyl)-4-nitro-benzene. This reaction will need reagents HNO3, H2SO4. The reaction time is 30 min with reaction temperature of 50 ℃. The yield is about 38.9%.

When you are using this chemical, please be cautious about it as the following:
The Benzene,(3-bromopropyl)- irritates to eyes, respiratory system and skin. And this chemical is harmful if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: BrCCCc1ccccc1
(2)InChI: InChI=1/C9H11Br/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
(3)InChIKey: XMZQWZJMTBCUFT-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C9H11Br/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
(5)Std. InChIKey: XMZQWZJMTBCUFT-UHFFFAOYSA-N

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