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84697-15-4

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Basic Information
CAS No.: 84697-15-4
Name: 2-chlorobutyl chloroformate
Molecular Structure:
Molecular Structure of 84697-15-4 (2-chlorobutyl chloroformate)
Formula: C5H8Cl2O2
Molecular Weight: 171.02182
Synonyms: Formicacid, chloro-, 2-chlorobutyl ester (6CI);1-Butanol, 2-chloro-, chloroformate(6CI);
EINECS: 283-725-7
Density: 1.241 g/cm3
Boiling Point: 190.9 °C at 760 mmHg
Flash Point: 83.7 °C
PSA: 26.30000
LogP: 2.37920
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Specification

The Carbonochloridic acid,2-chlorobutyl ester, with the CAS registry number 84697-15-4, is also known as 1-Butanol, 2-chloro-, chloroformate(6CI). Its EINECS registry number is 283-725-7. This chemical's molecular formula is C5H8Cl2O2 and molecular weight is 171.02182. What's more, its systematic name and its IUPAC name are the same which is called 2-Chlorobutyl chlorocarbonate.

Physical properties about Carbonochloridic acid,2-chlorobutyl ester are: (1)ACD/LogP: 2.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.39; (4)ACD/LogD (pH 7.4): 2.39; (5)ACD/BCF (pH 5.5): 38.34; (6)ACD/BCF (pH 7.4): 38.34; (7)ACD/KOC (pH 5.5): 473.37; (8)ACD/KOC (pH 7.4): 473.37; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.444; (14)Molar Refractivity: 36.64 cm3; (15)Molar Volume: 137.6 cm3; (16)Surface Tension: 33 dyne/cm; (17)Density: 1.241 g/cm3; (18)Flash Point: 83.7 °C; (19)Enthalpy of Vaporization: 42.71 kJ/mol; (20)Boiling Point: 190.9 °C at 760 mmHg; (21)Vapour Pressure: 0.529 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: ClC(=O)OCC(Cl)CC
(2) InChI: InChI=1/C5H8Cl2O2/c1-2-4(6)3-9-5(7)8/h4H,2-3H2,1H3
(3) InChIKey: AJSFSBHXXNBWPV-UHFFFAOYAN