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918799-14-1

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Basic Information
CAS No.: 918799-14-1
Name: 3-Bromo-4,5,6-trimethoxy-2-methylphenol
Molecular Structure:
Molecular Structure of 918799-14-1 (3-Bromo-4,5,6-trimethoxy-2-methylphenol)
Formula: C10H13BrO4
Molecular Weight: 277.113
Synonyms: 3-Bromo-4,5,6-trimethoxy-2-methylphenol;phenol, 3-bromo-4,5,6-trimethoxy-2-methyl-
Density: 1.44g/cm3
Melting Point: 162.6 °C
Boiling Point: 345.3 °C at 760 mmHg
Flash Point: 162.6°C
PSA: 47.92000
LogP: 2.48890
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Specification

The 3-Bromo-4,5,6-trimethoxy-2-methylphenol, with CAS registry number 918799-14-1, has the systematic name of 3-bromo-4,5,6-trimethoxy-2-methylphenol. Besides this, it is also called phenol, 3-bromo-4,5,6-trimethoxy-2-methyl-. And the chemical formula of this chemical is C10H13BrO4.

Physical properties about this chemical are: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.53; (4)ACD/LogD (pH 7.4): 2.53; (5)#H bond acceptors: 4; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 47.92 Å2; (9)Index of Refraction: 1.543; (10)Molar Refractivity: 60.68 cm3; (11)Molar Volume: 192.3 cm3; (12)Polarizability: 24.05×10-24cm3; (13)Surface Tension: 38.9 dyne/cm; (14)Enthalpy of Vaporization: 61.26 kJ/mol; (15)Vapour Pressure: 3.12E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1c(c(c(c(c1Br)OC)OC)OC)O
(2)InChI: InChI=1/C10H13BrO4/c1-5-6(11)8(13-2)10(15-4)9(14-3)7(5)12/h12H,1-4H3
(3)InChIKey: UPFOLLAZMUMUCI-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C10H13BrO4/c1-5-6(11)8(13-2)10(15-4)9(14-3)7(5)12/h12H,1-4H3
(5)Std. InChIKey: UPFOLLAZMUMUCI-UHFFFAOYSA-N