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Carlina Oxide

CAT: 0572-TRC-C183600-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C183600-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
502-22-7
Synonyms
2-(3-Phenyl-1-propyn-1-yl)-furan;2-(3-Phenyl-1-propynyl)-furan
Hazard Statement
Harmful if swallowed; UN number: UN2810; Packing Group: III
Smiles
C(C#Cc1occc1)c2ccccc2
Molecular Formula
C13 H10 O
Molecular Weight
182.218
InChI
InChI=1S/C13H10O/c1-2-6-12(7-3-1)8-4-9-13-10-5-11-14-13/h1-3,5-7,10-11H,8H2
Additionnal Information
IUPAC name: 2-(3-phenylprop-1-ynyl)furan
Shipping Conditions
Ice Packs
Storage Conditions
-20°C

Chemical Information

2-(3-Phenyl-1-propyn-1-yl)furan

Carlina oxide is a member of benzenes.

CAS Number502-22-7
PubChem CID164634
IUPAC Name2-(3-phenylprop-1-ynyl)furan
Molecular FormulaC13H10O
Molecular Weight182.22
XLogP3.3
Topological Polar Surface Area13.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity226
SMILES
C1=CC=C(C=C1)CC#CC2=CC=CO2
InChI
InChI=1S/C13H10O/c1-2-6-12(7-3-1)8-4-9-13-10-5-11-14-13/h1-3,5-7,10-11H,8H2
InChIKey
ICRHFCVRNWSKQH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(3-Phenyl-1-propyn-1-yl)furan
CAS: 502-22-7
CID: 164634
Formula: C13H10O
MW: 182.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight182.22
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass182.073164938
Monoisotopic Mass182.073164938
Topological Polar Surface Area13.1 Ų
Heavy Atom Count14
Formal Charge0
Complexity226
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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