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4167-74-2

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Basic Information
CAS No.: 4167-74-2
Name: 4-ISOBUTYLPHENOL
Article Data: 14
Molecular Structure:
Molecular Structure of 4167-74-2 (4-ISOBUTYLPHENOL)
Formula: C10H14O
Molecular Weight: 150.221
Synonyms: Phenol,p-isobutyl- (6CI,7CI,8CI);4-(2-Methylpropyl)phenol;4-Isobutylphenol;p-Isobutylphenol;
Density: 0.975g/cm3
Melting Point: 51°C
Boiling Point: 239.1 °C at 760 mmHg
Flash Point: 114.2 °C
PSA: 20.23000
LogP: 2.59070
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Specification

The Phenol,4-(2-methylpropyl)-, with CAS registry number 4167-74-2, has the systematic name of 4-(2-methylpropyl)phenol. Besides this, it is also called 4-Isobutylphenol. And the chemical formula of this chemical is C10H14O.

Physical properties of Phenol,4-(2-methylpropyl)-: (1)ACD/LogP: 3.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.35; (4)ACD/LogD (pH 7.4): 3.35; (5)ACD/BCF (pH 5.5): 207.78; (6)ACD/BCF (pH 7.4): 207.04; (7)ACD/KOC (pH 5.5): 1586.86; (8)ACD/KOC (pH 7.4): 1581.21; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.52; (14)Molar Refractivity: 46.9 cm3; (15)Molar Volume: 154 cm3; (16)Polarizability: 18.59×10-24cm3; (17)Surface Tension: 35.4 dyne/cm; (18)Density: 0.975 g/cm3; (19)Flash Point: 114.2 °C; (20)Enthalpy of Vaporization: 49.53 kJ/mol; (21)Boiling Point: 239.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0264 mmHg at 25°C.

Preparation: this chemical can be prepared by 9-isobutyl-9-bora-bicyclo[3.3.1]nonane and 4-bromo-phenol. This reaction will need reagent 6.0 M NaOH and solvent tetrahydrofuran. And it also need catalyst Pd(PPh3)4. The reaction time is 16 hour(s). The yield is about 94%.

Phenol,4-(2-methylpropyl)- can be prepared by 9-isobutyl-9-bora-bicyclo[3.3.1]nonane and 4-bromo-phenol.

Uses of Phenol,4-(2-methylpropyl)-: it can be used to produce 2-chloro-4-(2-methylpropyl)phenol. This reaction will need reagent SO2Cl2 and solvent CHCl3. The reaction time is 16 hour(s) with reaction temperature of 20 ℃. The yield is about 80%.

Uses of Phenol,4-(2-methylpropyl)-: it can be used to produce 2-chloro-4-(2-methylpropyl)phenol.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1ccc(cc1)CC(C)C
(2)InChI: InChI=1/C10H14O/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6,8,11H,7H2,1-2H3
(3)InChIKey: GDEHXPCZWFXRKC-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C10H14O/c1-8(2)7-9-3-5-10(11)6-4-9/h3-6,8,11H,7H2,1-2H3
(5)Std. InChIKey: GDEHXPCZWFXRKC-UHFFFAOYSA-N