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| CAS No.: | 88496-88-2 |
|---|---|
| Name: | Buntane-2-boronic acid |
| Molecular Structure: | |
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| Formula: | C4H11 B O2 |
| Molecular Weight: | 101.941 |
| Synonyms: | 2-Butaneboronicacid (7CI);Boronic acid, (1-methylpropyl)- (9CI); |
| Density: | 0.91 g/cm3 |
| Melting Point: | 85-89 °C |
| Boiling Point: | 180 °C at 760 mmHg |
| Flash Point: | 62.7 °C |
| PSA: | 40.46000 |
| LogP: | 0.25930 |
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Specification
The Buntane-2-boronic acid with cas registry number of 88496-88-2, belongs to the following product categories: (1)Heterocyclic Compounds; (2)Alkyl; (3)Boronic Acids; (4)Boronic Acids and Derivatives; (5)Organoborons. It has the systematic name of (1-methylpropyl)boronic acid.
Physical properties about this chemical are: (1)ACD/LogP: 1.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.25; (4)ACD/LogD (pH 7.4): 1.25; (5)ACD/BCF (pH 5.5): 5.22; (6)ACD/BCF (pH 7.4): 5.22; (7)ACD/KOC (pH 5.5): 113.61; (8)ACD/KOC (pH 7.4): 113.54; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.398; (14)Molar Refractivity: 27.03 cm3; (15)Molar Volume: 111.9 cm3; (16)Polarizability: 10.71×10-24cm3; (17)Surface Tension: 28.7 dyne/cm; (18)Enthalpy of Vaporization: 48.46 kJ/mol; (19)Vapour Pressure: 0.27 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(CC)B(O)O;
(2)InChI: InChI=1/C4H11BO2/c1-3-4(2)5(6)7/h4,6-7H,3H2,1-2H3;
(3)InChIKey: MACOIFNUPFKZEI-UHFFFAOYAQ;
(4)Std. InChI: InChI=1S/C4H11BO2/c1-3-4(2)5(6)7/h4,6-7H,3H2,1-2H3;
(5)Std. InChIKey: MACOIFNUPFKZEI-UHFFFAOYSA-N