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3-Methylpentyl Chloroformate

CAT: 0572-TRC-M324725-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M324725-500MGSize:500 mg
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CAS Number
1215109-09-3
Synonyms
Carbonochloridic Acid 3-Methylpentyl Ester
Hazard Statement
Flammable liquid and vapour; UN number: UN3277; Packing Group: II
Smiles
ClC(OCCC(C)CC)=O
Molecular Formula
C7H13ClO2
Molecular Weight
164.63
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

3-Methylpentyl Chloroformate
CAS Number1215109-09-3
PubChem CID22026204
IUPAC Name3-methylpentyl carbonochloridate
Molecular FormulaC7H13ClO2
Molecular Weight164.63
XLogP3.4
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count10
Formal Charge0
Complexity104
SMILES
CCC(C)CCOC(=O)Cl
InChI
InChI=1S/C7H13ClO2/c1-3-6(2)4-5-10-7(8)9/h6H,3-5H2,1-2H3
InChIKey
ZSEUJMFAOMCZEP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Methylpentyl Chloroformate
CAS: 1215109-09-3
CID: 22026204
Formula: C7H13ClO2
MW: 164.63
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight164.63
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass164.0604073
Monoisotopic Mass164.0604073
Topological Polar Surface Area26.3 Ų
Heavy Atom Count10
Formal Charge0
Complexity104
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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