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Acetic acid, 2-chloro-,nonyl ester 5451-96-7 98%
【Name】
Acetic acid, 2-chloro-,nonyl ester
【CAS Registry number】
5451-96-7
【Synonyms】
Aceticacid, chloro-, nonyl ester (7CI,8CI,9CI)
1-Nonyl chloroacetate
NSC 21882
Nonyl chloroacetate
n-Nonyl chloroacetate
【Molecular Formula】
C11H21ClO2 (Products with the same molecular formula)
【Molecular Weight】
220.7362
【Inchi】
InChI=1/C11H21ClO2/c1-2-3-4-5-6-7-8-9-14-11(13)10-12/h2-10H2,1H3
【Canonical SMILES】
CCCCCCCCCOC(=O)CCl
Chemical and Physical Properties
【Density】
0.981g/cm3
【Boiling Point】
259.7°Cat760mmHg
【Refractive Index】
1.442
【Flash Point】
136.2°C
【Computed Properties】
Molecular Weight:220.73624 [g/mol]
Molecular Formula:C11H21ClO2
XLogP3:4.6
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:10
Exact Mass:220.123008
MonoIsotopic Mass:220.123008
Topological Polar Surface Area:26.3
Heavy Atom Count:14
Formal Charge:0
Complexity:137
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:1
Feature 3D Hydrophobe Count:1
Effective Rotor Count:10
Conformer Sampling RMSD:1
CID Conformer Count:173
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