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Benzyl chloroformate

CAT: 0926-AAA50153Size: 0.005 kgDry Ice: NoHazardous: No
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CAT#:0926-AAA50153Size:0.005 kg
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CAS Number
501-53-1
MDL Number
MFCD00000640
Smiles
C1=CC=C (C=C1) COC (=O) Cl
Molecular Formula
C8H7ClO2
Molecular Weight
170.59 g/mol
Shipping Conditions
Cool Pack
Controlled
No

Chemical Information

Benzyl chloroformate

Benzyl chloroformate appears as a colorless liquid with an acrid odor. Vapors irritate eyes and mucous membranes. Corrosive to metals and tissue. Long-term inhalation of low concentrations or short-term inhalation of high concentrations can result in adverse health effects.

CAS Number501-53-1
PubChem CID10387
IUPAC Namebenzyl carbonochloridate
Molecular FormulaC8H7ClO2
Molecular Weight170.59
XLogP3
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count11
Formal Charge0
Complexity130
SMILES
C1=CC=C(C=C1)COC(=O)Cl
InChI
InChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
HSDAJNMJOMSNEV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzyl chloroformate
CAS: 501-53-1
CID: 10387
Formula: C8H7ClO2
MW: 170.59
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight170.59
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass170.0134572
Monoisotopic Mass170.0134572
Topological Polar Surface Area26.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity130
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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