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105-48-6 supplier Isopropyl chloroacetate China Isopropyl chloroacetate 99% min
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1. Introduction of Isopropyl chloroacetate
The Isopropyl chloroacetate, with its CAS NO 105-48-6, is a kind of powder. It has synonyms of Aceticacid, chloro-, 1-methylethyl ester (9CI);Acetic acid, chloro-, isopropyl ester(6CI,7CI,8CI);1-Methylethyl monochloroacetate;Isopropyl 2-chloroacetate and NSC 27789,
2. Properties of Isopropyl chloroacetate
Molecular Weight 136.57676 [g/mol]
Molecular Formula C5H9ClO2
XLogP3-AA 1.5
H-Bond Acceptor 2
Rotatable Bond Count 3
Exact Mass 136.029107
MonoIsotopic Mass 136.029107
Topological Polar Surface Area 26.3
Heavy Atom Count 8
Complexity 80.5
Covalently-Bonded Unit Count 1
Feature 3D Acceptor Count 1
Feature 3D Hydrophobe Count 1
Effective Rotor Count 3
Conformer Sampling RMSD 0.6
CID Conformer Count 21
3. Structure descriptors of Isopropyl chloroacetate
IUPAC Name: propan-2-yl 2-chloroacetate
InChI: InChI=1S/C5H9ClO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3
InChIKey: VODRWDBLLGYRJT-UHFFFAOYSA-N
Canonical SMILES : CC(C)OC(=O)CCl
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