1-Bromo-4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]benzene supplier

Name
(S)-1-Bromo-4-((3-methoxy-2-methylpropoxy)methyl)benzene
EINECS
CAS No. 1006865-32-2
Article Data6
CAS DataBase
Density 1.256 g/cm³
Solubility
Melting Point
Formula C₁₂H₁₇BrO₂
Boiling Point 313.55 °C at 760 mmHg
Molecular Weight 273.17
Flash Point 124.135 °C
Transport Information
Appearance cream
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms (S)-1-Bromo-4-((3-methoxy-2-methylpropoxy)methyl)benzene;1-Bromo-4-[[((S)-3-methoxy-2-methylpropyl)oxy]methyl]benzene;benzene, 1-bromo-4-[[[(2S)-3-methoxy-2-methylpropyl]oxy]methyl]-;
PSA 18.46000
LogP 3.24820

1-Bromo-4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]benzene Specification

The 1-Bromo-4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]benzene, with the CAS registry number 1006865-32-2, is also called benzene, 1-bromo-4-[[[(2S)-3-methoxy-2-methylpropyl]oxy]methyl]-. It belongs to the product category of API intermediates. And the molecular formula of the chemical is C₁₂H₁₇BrO₂.

The characteristics of 1-Bromo-4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]benzene are as followings: (1)ACD/LogP: 3.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.269; (4)ACD/LogD (pH 7.4): 3.269; (5)ACD/BCF (pH 5.5): 179.807; (6)ACD/BCF (pH 7.4): 179.807; (7)ACD/KOC (pH 5.5): 1430.863; (8)ACD/KOC (pH 7.4): 1430.863; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 18.46 Å²; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 65.473 cm³; (15)Molar Volume: 217.564 cm³; (16)Polarizability: 25.955×10^-24cm³; (17)Surface Tension: 35.276 dyne/cm; (18)Density: 1.256 g/cm³; (19)Flash Point: 124.135 °C; (20)Enthalpy of Vaporization: 53.253 kJ/mol; (21)Boiling Point: 313.55 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C[C@@H](COC)COCc1ccc(cc1)Br
(2)InChI: InChI=1/C12H17BrO2/c1-10(7-14-2)8-15-9-11-3-5-12(13)6-4-11/h3-6,10H,7-9H2,1-2H3/t10-/m0/s1
(3)InChIKey: RWPUBXVEDLEIPS-JTQLQIEIBN

Product Name

(S)-1-Bromo-4-((3-methoxy-2-methylpropoxy)methyl)benzene

1-Bromo-4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]benzene Specification

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