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80336-64-7

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Basic Information
CAS No.: 80336-64-7
Name: 2-BROMO-1-(4-ISOBUTYLPHENYL)PROPAN-1-ONE
Article Data: 8
Molecular Structure:
Molecular Structure of 80336-64-7 (2-BROMO-1-(4-ISOBUTYLPHENYL)PROPAN-1-ONE)
Formula: C13H17BrO
Molecular Weight: 269.181
Synonyms: 2-Bromo-1-(4-isobutylphenyl)propan-1-one;2-Bromo-4'-isobutylpropiophenone;a-Bromo-p-isobutylpropiophenone;
Density: 1.239 g/cm3
Melting Point: 63 °C
Boiling Point: 324.2 °C at 760 mmHg
Flash Point: 27.3 °C
Hazard Symbols: CorrosiveC
Risk Codes:  C:Corrosive;
">  C:Corrosive;
PSA: 17.07000
LogP: 3.85120
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Specification

The CAS register number of 1-Propanone,2-bromo-1-[4-(2-methylpropyl)phenyl]- is 80336-64-7. It also can be called as 2-Bromo-4'-(2-methylprop-1-yl)propiophenone and the systematic name about this chemical is 2-bromo-1-[4-(2-methylpropyl)phenyl]propan-1-one. The molecular formula about this chemical is C13H17BrO and the molecular weight is 269.18.

Physical properties about 1-Propanone,2-bromo-1-[4-(2-methylpropyl)phenyl]- are: (1)ACD/LogP: 4.41; (2)ACD/LogD (pH 5.5): 4.41; (3)ACD/LogD (pH 7.4): 4.41; (4)ACD/BCF (pH 5.5): 1317.91; (5)ACD/BCF (pH 7.4): 1317.91; (6)ACD/KOC (pH 5.5): 5954.07; (7)ACD/KOC (pH 7.4): 5954.07; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 17.07Å2; (11)Index of Refraction: 1.532; (12)Molar Refractivity: 67.37 cm3; (13)Molar Volume: 217.2 cm3; (14)Polarizability: 26.71x10-24cm3; (15)Surface Tension: 36.8 dyne/cm; (16)Enthalpy of Vaporization: 56.62 kJ/mol; (17)Boiling Point: 324.2 °C at 760 mmHg; (18)Vapour Pressure: 0.000249 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-isobutylpropiophenone. This reaction will need reagent Br2 and solvent acetic acid.

Uses of 1-Propanone,2-bromo-1-[4-(2-methylpropyl)phenyl]-: it can be used to produce 4-isobutylbenzoic acid and 4-isobutylproπophenone with Irradiation//pH neutral. This reaction will need reagent propylene oxide and solvent H2O, acetone. The yield is about 55%.

You can still convert the following datas into molecular structure:
(1)SMILES: BrC(C(=O)c1ccc(cc1)CC(C)C)C
(2)InChI: InChI=1/C13H17BrO/c1-9(2)8-11-4-6-12(7-5-11)13(15)10(3)14/h4-7,9-10H,8H2,1-3H3
(3)InChIKey: SVGMFVCPJFHTRE-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C13H17BrO/c1-9(2)8-11-4-6-12(7-5-11)13(15)10(3)14/h4-7,9-10H,8H2,1-3H3
(5)Std. InChIKey: SVGMFVCPJFHTRE-UHFFFAOYSA-N