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Heptanoic acid,7-chloro-2-oxo-, ethyl ester(CAS No. 78834-75-0)

Heptanoic acid,7-chloro-2-oxo-, ethyl ester C9H15ClO3 (cas 78834-75-0) Molecular Structure

78834-75-0 Structure

Identification and Related Records

【Name】
Heptanoic acid,7-chloro-2-oxo-, ethyl ester
【Iupac name】
ethyl 7-chloro-2-oxoheptanoate
【CAS Registry number】
78834-75-0
【Synonyms】
Ethyl 7-chloro-2-oxohepanoate
【EINECS(EC#)】
278-992-1
【Molecular Formula】
C9H15ClO3 (Products with the same molecular formula)
【Molecular Weight】
206.67
【Inchi】
InChI=1/C9H15ClO3/c1-2-13-9(12)8(11)6-4-3-5-7-10/h2-7H2,1H3
【Canonical SMILES】
CCOC(=O)C(=O)CCCCCCl
【MOL File】
78834-75-0.mol

Chemical and Physical Properties

【Appearance】
Slight green or slight yellow, clear Liquid
【Density】
1.093 g/cm3
【Boiling Point】
281.2 °C at 760 mmHg
【Refractive Index】
1.445
【Flash Point】
111.3 °C
【Computed Properties】
Molecular Weight:206.6666 [g/mol]
Molecular Formula:C9H15ClO3
XLogP3-AA:2
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:8
Tautomer Count:2
Exact Mass:206.070972
MonoIsotopic Mass:206.070972
Topological Polar Surface Area:43.4
Heavy Atom Count:13
Formal Charge:0
Complexity:168
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Hydrophobe Count:1
Effective Rotor Count:8
Conformer Sampling RMSD:0.8
CID Conformer Count:466

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