-
Name
3-(3,7-Dimethyloctyloxy)benzeneboronic acid
- EINECS
- CAS No. 209347-66-0
- Density 1.001 g/cm3
- Solubility
- Melting Point
- Formula C16H27BO3
- Boiling Point 417.533 °C at 760 mmHg
- Molecular Weight 278.2
- Flash Point 206.317 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms {3-[(3,7-Dimethyloctyl)oxy]phenyl}boronic acid;boronic acid, B-[3-[(3,7-dimethyloctyl)oxy]phenyl]-
- PSA 49.69000
- LogP 2.59770
3-(3,7-Dimethyloctyloxy)benzeneboronic acid Specification
The 3-(3,7-Dimethyloctyloxy)benzeneboronic acid is an organic compound with the formula C16H27BO3. The systematic name of this chemical is {3-[(3,7-dimethyloctyl)oxy]phenyl}boronic acid. With the CAS registry number 209347-66-0, it is also named as boronic acid, B-[3-[(3,7-dimethyloctyl)oxy]phenyl]-.
Physical properties about 3-(3,7-Dimethyloctyloxy)benzeneboronic acid are: (1)ACD/LogP: 5.50; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 18506; (6)ACD/BCF (pH 7.4): 15587; (7)ACD/KOC (pH 5.5): 39430; (8)ACD/KOC (pH 7.4): 33211; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 49.69 Å2; (13)Index of Refraction: 1.497; (14)Molar Refractivity: 81.285 cm3; (15)Molar Volume: 277.983 cm3; (16)Polarizability: 32.224×10-24cm3; (17)Surface Tension: 37.282 dyne/cm; (18)Density: 1.001 g/cm3; (19)Flash Point: 206.317 °C; (20)Enthalpy of Vaporization: 70.737 kJ/mol; (21)Boiling Point: 417.533 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: OB(O)c1cccc(OCCC(C)CCCC(C)C)c1
(2)InChI: InChI=1/C16H27BO3/c1-13(2)6-4-7-14(3)10-11-20-16-9-5-8-15(12-16)17(18)19/h5,8-9,12-14,18-19H,4,6-7,10-11H2,1-3H3
(3)InChIKey: XCGZTXOKLYKMJC-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C16H27BO3/c1-13(2)6-4-7-14(3)10-11-20-16-9-5-8-15(12-16)17(18)19/h5,8-9,12-14,18-19H,4,6-7,10-11H2,1-3H3
(5)Std. InChIKey: XCGZTXOKLYKMJC-UHFFFAOYSA-N
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