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Chloromethyl cyclohexanecarboxylate

CAT: 0127-OR1047412-02Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1047412-02Size:250 mg
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CAS Number
29916-48-1
MDL Number
MFCD20622050
Purity
95%
Smiles
O=C(C1CCCCC1)OCCl

Chemical Information

Chloromethyl cyclohexanecarboxylate
CAS Number29916-48-1
PubChem CID13881949
IUPAC Namechloromethyl cyclohexanecarboxylate
Molecular FormulaC8H13ClO2
Molecular Weight176.64
XLogP2.9
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count11
Formal Charge0
Complexity130
SMILES
C1CCC(CC1)C(=O)OCCl
InChI
InChI=1S/C8H13ClO2/c9-6-11-8(10)7-4-2-1-3-5-7/h7H,1-6H2
InChIKey
ZFYFSEXLXRFOLD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Chloromethyl cyclohexanecarboxylate
CAS: 29916-48-1
CID: 13881949
Formula: C8H13ClO2
MW: 176.64
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight176.64
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass176.0604073
Monoisotopic Mass176.0604073
Topological Polar Surface Area26.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity130
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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