Methyl 8-chlorooctanoate

CAT: 0127-OR1067774-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1067774-01Size:50 mg

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CAS Number

16195-75-8

MDL Number

MFCD20621751

Purity

98%

Smiles

O=C(OC)CCCCCCCCl

Chemical Information

Methyl 8-chlorooctanoate

CAS Number	16195-75-8
PubChem CID	11790053
IUPAC Name	methyl 8-chlorooctanoate
Molecular Formula	C9H17ClO2
Molecular Weight	192.68
XLogP	2.8
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Heavy Atom Count	12
Formal Charge	0
Complexity	115

SMILES

COC(=O)CCCCCCCCl

InChI

InChI=1S/C9H17ClO2/c1-12-9(11)7-5-3-2-4-6-8-10/h2-8H2,1H3

InChIKey

CSTARPJPLIGTHY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 16195-75-8

CID: 11790053

Formula: C9H17ClO2

MW: 192.68

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	192.68
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Exact Mass	192.0917075
Monoisotopic Mass	192.0917075
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	115
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
Compound Is Canonicalized	Yes