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n-Octyl Chloroformate

CAT: 0572-TRC-O239980-10GSize: 10 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-O239980-10GSize:10 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
7452-59-7
Synonyms
Chloroformic Acid Octyl Ester; 1-OctylChloroformate; Octyl Chloroformate; n-Octyl Chloroformate
Hazard Statement
Combustible liquid and vapour.
Smiles
CCCCCCCCOC(=O)Cl
Molecular Formula
C9H17ClO2
Molecular Weight
192.68
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Carbonochloridic acid, octyl ester
CAS Number7452-59-7
PubChem CID81956
IUPAC Nameoctyl carbonochloridate
Molecular FormulaC9H17ClO2
Molecular Weight192.68
XLogP4.5
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Heavy Atom Count12
Formal Charge0
Complexity115
SMILES
CCCCCCCCOC(=O)Cl
InChI
InChI=1S/C9H17ClO2/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3
InChIKey
VFXVAXFIFHSGNR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Carbonochloridic acid, octyl ester
CAS: 7452-59-7
CID: 81956
Formula: C9H17ClO2
MW: 192.68
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight192.68
XLogP34.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Exact Mass192.0917075
Monoisotopic Mass192.0917075
Topological Polar Surface Area26.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity115
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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