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27387-79-7

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Basic Information
CAS No.: 27387-79-7
Name: BUTYL 3-CHLOROPROPANOATE
Molecular Structure:
Molecular Structure of 27387-79-7 (BUTYL 3-CHLOROPROPANOATE)
Formula: C7H13ClO2
Molecular Weight: 164.632
Synonyms: Propionicacid, 3-chloro-, butyl ester (6CI,8CI);Butyl 3-chloropropanoate;Butyl3-chloropropionate;n-Butyl 3-chloropropionate;
EINECS: 248-437-8
Density: 1.035 g/cm3
Boiling Point: 196.3 °C at 760 mmHg
Flash Point: 77.9 °C
PSA: 26.30000
LogP: 1.95860
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Specification

The CAS registry number of Propanoic acid,3-chloro-, butyl ester is 27387-79-7. This chemical is also named as 3-Chloropropanoic acid butyl ester. Its EINECS registry number is 248-437-8. In addition, its molecular formula is C7H13ClO2 and molecular weight is 164.63. Its systematic name and IUPAC name are the same which is called butyl 3-chloropropanoate.

Physical properties about Propanoic acid,3-chloro-, butyl ester are: (1)ACD/LogP: 2.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.37; (4)ACD/LogD (pH 7.4): 2.37; (5)ACD/BCF (pH 5.5): 37.24; (6)ACD/BCF (pH 7.4): 37.24; (7)ACD/KOC (pH 5.5): 463.6; (8)ACD/KOC (pH 7.4): 463.6; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.43; (13)Molar Refractivity: 41.1 cm3; (14)Molar Volume: 158.9 cm3; (15)Surface Tension: 30.5 dyne/cm; (16)Density: 1.035 g/cm3; (17)Flash Point: 77.9 °C; (18)Enthalpy of Vaporization: 43.25 kJ/mol; (19)Boiling Point: 196.3 °C at 760 mmHg; (20)Vapour Pressure: 0.402 mmHg at 25°C.

Uses of Propanoic acid,3-chloro-, butyl ester: it can be used to produce 3-(5-chloro-benzooxazol-2-ylsulfanyl)-propionic acid butyl ester by heating. It will need solvent dimethylformamide with reaction time of 4 hours. The yield is about 61 %.

Propanoic acid,3-chloro-, butyl ester can be used to produce 3-(5-chloro-benzooxazol-2-ylsulfanyl)-propionic acid butyl ester

You can still convert the following datas into molecular structure:
(1)SMILES: ClCCC(=O)OCCCC
(2)InChI: InChI=1/C7H13ClO2/c1-2-3-6-10-7(9)4-5-8/h2-6H2,1H3
(3)InChIKey: KRZKQEQBZXWCDJ-UHFFFAOYAY