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Benzyl Cyanoformate

CAT: 0572-TRC-B536725-5GSize: 5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-B536725-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
5532-86-5
Hazard Statement
No Data Available
Smiles
O=C(OCc1ccccc1)C#N
Molecular Formula
C9 H7 N O2
Molecular Weight
161.157
InChI
InChI=1S/C9H7NO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,7H2
Additionnal Information
IUPAC name: benzyl cyanoformate
Shipping Conditions
Room Temperature

Chemical Information

Benzyl cyanoformate
CAS Number5532-86-5
PubChem CID79660
IUPAC Namebenzyl cyanoformate
Molecular FormulaC9H7NO2
Molecular Weight161.16
XLogP2.1
Topological Polar Surface Area50.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity198
SMILES
C1=CC=C(C=C1)COC(=O)C#N
InChI
InChI=1S/C9H7NO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,7H2
InChIKey
GDZIODIYBLTRRJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzyl cyanoformate
CAS: 5532-86-5
CID: 79660
Formula: C9H7NO2
MW: 161.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight161.16
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass161.047678466
Monoisotopic Mass161.047678466
Topological Polar Surface Area50.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity198
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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