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4-Propylphenylboronic acid

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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 Molecular Structure of 134150-01-9 (4-Propylphenylboronic acid) Hazard Symbols IrritantXi
Synonyms

Boronicacid, (4-propylphenyl)- (9CI);(4-Propylphenyl)boronic acid;4-Propylbenzeneboronic acid;4-Propylphenyl boronic acid;

Article Data 8

4-Propylphenylboronic acid Specification

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

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