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CAS No.: | 186498-36-2 |
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Name: | 4-(PROPIONYL)BENZENEBORONIC ACID |
Molecular Structure: | |
Formula: | C9H11BO3 |
Molecular Weight: | 177.99 |
Synonyms: | Boronicacid, [4-(1-oxopropyl)phenyl]- (9CI);4-Propanoylphenylboronic acid; |
Density: | 1.16 g/cm3 |
Boiling Point: | 362.2 °C at 760 mmHg |
Flash Point: | 172.8 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
PSA: | 57.53000 |
LogP: | -0.04090 |
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This chemical is called Boronic acid, B-[4-(1-oxopropyl)phenyl]-, and its systematic name is (4-propanoylphenyl)boronic acid. With the molecular formula of C9H11BO3, its molecular weight is 177.99. The CAS registry number of this chemical is 186498-36-2.
Other characteristics of the Boronic acid, B-[4-(1-oxopropyl)phenyl]- can be summarised as followings: (1)ACD/LogP: 1.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.57; (4)ACD/LogD (pH 7.4): 1.51; (5)ACD/BCF (pH 5.5): 9.13; (6)ACD/BCF (pH 7.4): 8.02; (7)ACD/KOC (pH 5.5): 169.37; (8)ACD/KOC (pH 7.4): 148.81; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 47.28 cm3; (15)Molar Volume: 153.2 cm3; (16)Polarizability: 18.74×10-24cm3; (17)Surface Tension: 44.2 dyne/cm; (18)Density: 1.16 g/cm3; (19)Flash Point: 172.8 °C; (20)Enthalpy of Vaporization: 64.16 kJ/mol; (21)Boiling Point: 362.2 °C at 760 mmHg; (22)Vapour Pressure: 7.03E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(c1ccc(B(O)O)cc1)CC
2.InChI: InChI=1/C9H11BO3/c1-2-9(11)7-3-5-8(6-4-7)10(12)13/h3-6,12-13H,2H2,1H3
3.InChIKey: SUXBGJJJOLDLKL-UHFFFAOYAG