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Mandelonitrile benzoate

CAT: 0804-HY-114735Size: 1 EachDry Ice: NoHazardous: No
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Description
Mandelonitrile benzoate is a defensive secretion of millipedes that releases other chemicals during the cyanidation process in addition to hydrocyanic acid (HCN) and benzaldehyde. Several families of millipedes, including Polydesmidae, Paradoxosomatidae, and Euryuridae, have been shown to secrete phenols and guaiaeol, with one Paradoxosomatid also producing ethylbenzoic acid and benzoic acid. In addition, members of the Xystodesmidae family commonly produce three compounds: benzoic acid, mandelonitrile benzoate, and benzoyl cyanide. Benzoyl cyanide has not been previously discovered as a natural product. These additional natural products are discussed as defensive antipredator and antibiotic agents. Benzoyl cyanide appears to have anesthetic properties for some predators. The study provides a preliminary chemotaxonomic basis for distinguishing various taxonomic groups of millipedes.
CAS Number
4242-46-0
UNSPSC
12352005
Target
Antibiotic
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/mandelonitrile-benzoate.html
Smiles
N#CC(C1=CC=CC=C1)OC(C2=CC=CC=C2)=O
Molecular Formula
C15H11NO2
Molecular Weight
237.25
References & Citations
[1]Benzoyl cyanide and mandelonitrile benzoate in the defensive secretions of millipedes
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Mandelonitrile benzoate
CAS Number4242-46-0
PubChem CID92983
IUPAC Name[cyano(phenyl)methyl] benzoate
Molecular FormulaC15H11NO2
Molecular Weight237.25
XLogP3.3
Topological Polar Surface Area50.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count18
Formal Charge0
Complexity319
SMILES
C1=CC=C(C=C1)C(C#N)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C15H11NO2/c16-11-14(12-7-3-1-4-8-12)18-15(17)13-9-5-2-6-10-13/h1-10,14H
InChIKey
AXAACNNFMJZAGJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mandelonitrile benzoate
CAS: 4242-46-0
CID: 92983
Formula: C15H11NO2
MW: 237.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight237.25
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass237.078978594
Monoisotopic Mass237.078978594
Topological Polar Surface Area50.1 Ų
Heavy Atom Count18
Formal Charge0
Complexity319
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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