Chloromethyl octanoate

CAT: 0127-OR1058678-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1058678-01Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

61413-70-5

MDL Number

MFCD18431376

Purity

97%

Smiles

CCCCCCCC(OCCl)=O

Chemical Information

Chloromethyl octanoate

CAS Number	61413-70-5
PubChem CID	525231
IUPAC Name	chloromethyl octanoate
Molecular Formula	C9H17ClO2
Molecular Weight	192.68
XLogP	3.8
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

CCCCCCCC(=O)OCCl

InChI

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

InChIKey

JRCUJOMLYAQHDP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 61413-70-5

CID: 525231

Formula: C9H17ClO2

MW: 192.68

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	192.68
XLogP3	3.8
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