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Basic Information
CAS No.: 15062-34-7
Name: 2-Isopropyl-4-bromo-5-methylphenol
Article Data: 25
Molecular Structure:
Molecular Structure of 15062-34-7 (2-Isopropyl-4-bromo-5-methylphenol)
Formula: C10H13BrO
Molecular Weight: 229.117
Synonyms: Vermella;p-Bromothymol;Killvermyl;Thymol,6-bromo- (6CI,8CI);4-Bromo-2-isopropyl-5-methylphenol;6-Bromothymol;Bromothymol;4-Bromo-5-methyl-2-(propan-2-yl)phenol;
Density: 1.345 g/cm3
Melting Point: 55 °C
Boiling Point: 281.76 °C at 760 mmHg
Flash Point: 124.204 °C
PSA: 20.23000
LogP: 3.58650
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Specification

The Phenol,4-bromo-5-methyl-2-(1-methylethyl)-, with the CAS registry number 15062-34-7, is also known as 4-Bromo-2-isopropyl-5-methylphenol. This chemical's molecular formula is C10H13BrO and molecular weight is 229.11. What's more, its systematic name is 4-Bromo-5-methyl-2-(propan-2-yl)phenol.

Physical properties of Phenol,4-bromo-5-methyl-2-(1-methylethyl)- are: (1)ACD/LogP: 4.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.957; (4)ACD/LogD (pH 7.4): 4.956; (5)ACD/BCF (pH 5.5): 3443.119; (6)ACD/BCF (pH 7.4): 3435.361; (7)ACD/KOC (pH 5.5): 11839.705; (8)ACD/KOC (pH 7.4): 11813.034; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.557; (14)Molar Refractivity: 54.835 cm3; (15)Molar Volume: 170.396 cm3; (16)Polarizability: 21.738×10-24 cm3; (17)Surface Tension: 38.872 dyne/cm; (18)Density: 1.345 g/cm3; (19)Flash Point: 124.204 °C; (20)Enthalpy of Vaporization: 54.149 kJ/mol; (21)Boiling Point: 281.76 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC(=C(C=C1Br)C(C)C)O
(2)InChI: InChI=1S/C10H13BrO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3
(3)InChIKey: ZSIQWWYOUYOECH-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 1380 mg/kg (1380 mg/kg)   Pharmazie. Vol. 30, Pg. 147, 1975.