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27942-64-9

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Basic Information
CAS No.: 27942-64-9
Name: 4-Chlorobutylbenzoate
Article Data: 40
Molecular Structure:
Molecular Structure of 27942-64-9 (4-Chlorobutylbenzoate)
Formula: C11H13ClO2
Molecular Weight: 212.676
Synonyms: Butyl 4-chlorobenzoate;4-Chlorobenzoic acid, butyl ester;NSC406745;
Density: 1.126 g/cm3
Boiling Point: 274.1 °C at 760 mmHg
Flash Point: 126.2 °C
PSA: 40.13000
LogP: 1.61160
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Specification

The Benzoic acid, 4-chloro-, butyl ester, with the CAS registry number 27948-39-6, is also known as 4-Chlorobenzoic acid, butyl ester. This chemical's molecular formula is C11H13ClO2 and formula weight is 212.67. What's more, its IUPAC name is butyl 4-chlorobenzoate.

Physical properties of Benzoic acid, 4-chloro-, butyl ester are: (1)ACD/LogP: 4.36; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 26.3 Å2; (7)Index of Refraction: 1.513; (8)Molar Refractivity: 56.81 cm3; (9)Molar Volume: 188.7 cm3; (10)Surface Tension: 37.5 dyne/cm; (11)Density: 1.126 g/cm3; (12)Flash Point: 126.2 °C; (13)Enthalpy of Vaporization: 51.25 kJ/mol; (14)Boiling Point: 274.1 °C at 760 mmHg; (15)Vapour Pressure: 0.00551 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-chloro-benzoic acid, 1-bromo-butane by heating. This reaction will need reagent K2CO3, tetrabutylammonium bromide and solvent H2O, benzene with the reaction time of 6 hours. The yield is about 88%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCOC(=O)C1=CC=C(C=C1)Cl
(2)InChI: InChI=1S/C11H13ClO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8H2,1H3
(3)InChIKey: PBPVJPWUWLGOEC-UHFFFAOYSA-N