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Butyl chloroformate

CAT: 0926-FB05915-01Size: 50 gDry Ice: NoHazardous: No
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CAT#:0926-FB05915-01Size:50 g
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CAS Number
592-34-7
MDL Number
MFCD00000650
Smiles
CCCCOC (=O) Cl
Molecular Formula
C5H9ClO2
Molecular Weight
136.58 g/mol
Controlled
No

Chemical Information

Butyl chloroformate

N-butyl chloroformate appears as a colorless liquid. Flash point near 70 °F. Very toxic by inhalation. Denser than water. Used to make other chemicals.

CAS Number592-34-7
PubChem CID61140
IUPAC Namebutyl carbonochloridate
Molecular FormulaC5H9ClO2
Molecular Weight136.58
XLogP2.8
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count8
Formal Charge0
Complexity72
SMILES
CCCCOC(=O)Cl
InChI
InChI=1S/C5H9ClO2/c1-2-3-4-8-5(6)7/h2-4H2,1H3
InChIKey
NRDQFWXVTPZZAZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Butyl chloroformate
CAS: 592-34-7
CID: 61140
Formula: C5H9ClO2
MW: 136.58
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight136.58
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass136.0291072
Monoisotopic Mass136.0291072
Topological Polar Surface Area26.3 Ų
Heavy Atom Count8
Formal Charge0
Complexity72.8
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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443654-01Butyl Chloroformate
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