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Name |
4-Propylphenylboronic acid |
EINECS | 603-797-9 |
CAS No. | 134150-01-9 | Density | 1.05 g/cm3 |
PSA | 40.46000 | LogP | 0.31890 |
Solubility | N/A | Melting Point |
89-97 °C(lit.) |
Formula | C9BH13O2 | Boiling Point | 299.1 °C at 760 mmHg |
Molecular Weight | 164.012 | Flash Point | 134.7 °C |
Transport Information | N/A | Appearance | white or off-white powder |
Safety | 24/25 | Risk Codes | N/A |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
Boronicacid, (4-propylphenyl)- (9CI);(4-Propylphenyl)boronic acid;4-Propylbenzeneboronic acid;4-Propylphenyl boronic acid; |
Article Data | 8 |
The IUPAC name of this chemical is (4-propylphenyl)boronic acid. With the CAS registry number 134150-01-9, it is also named as Boronic acid, B-(4-propylphenyl)-. The product's categories are Blocks; Boronic Acids; Boronic Acid Series; Aryl; Boronic Acids and Derivatives. It is white or off-white powder which is used as intermediate of liquid crystal. Additioanlly, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.11; (4)ACD/LogD (pH 7.4): 3.09; (5)ACD/BCF (pH 5.5): 136.42; (6)ACD/BCF (pH 7.4): 130.09; (7)ACD/KOC (pH 5.5): 1174.05; (8)ACD/KOC (pH 7.4): 1119.56; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.516; (13)Molar Refractivity: 47.17 cm3; (14)Molar Volume: 156.1 cm3; (15)Polarizability: 18.7×10-24 cm3; (16)Surface Tension: 38.9 dyne/cm; (17)Enthalpy of Vaporization: 56.93 kJ/mol; (18)Vapour Pressure: 0.000542 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 164.10086; (21)MonoIsotopic Mass: 164.10086; (22)Topological Polar Surface Area: 40.5; (23)Heavy Atom Count: 12; (24)Complexity: 120.
People can use the following data to convert to the molecule structure.
1. SMILES:OB(O)c1ccc(cc1)CCC
2. InChI:InChI=1/C9H13BO2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7,11-12H,2-3H2,1H3
3. InChIKey:WLCGYIWOKVWFLB-UHFFFAOYAI
4. Std. InChI:InChI=1S/C9H13BO2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7,11-12H,2-3H2,1H3
5. Std. InChIKey:WLCGYIWOKVWFLB-UHFFFAOYSA-N