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4-Methoxyphenylacetylene

CAT: 0572-TRC-M265805-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-M265805-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
768-60-5
Hazard Statement
Combustible liquid
Smiles
COc1ccc(cc1)C#C
Molecular Formula
C9 H8 O
Molecular Weight
132.16
InChI
InChI=1S/C9H8O/c1-3-8-4-6-9(10-2)7-5-8/h1,4-7H,2H3
Additionnal Information
IUPAC name: 1-ethynyl-4-methoxybenzene
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

1-Ethynyl-4-methoxybenzene

1-Eth-1-ynyl-4-methoxybenzene is a member of methoxybenzenes.

CAS Number768-60-5
PubChem CID251020
IUPAC Name1-ethynyl-4-methoxybenzene
Molecular FormulaC9H8O
Molecular Weight132.16
XLogP2.5
Topological Polar Surface Area9.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count10
Formal Charge0
Complexity134
SMILES
COC1=CC=C(C=C1)C#C
InChI
InChI=1S/C9H8O/c1-3-8-4-6-9(10-2)7-5-8/h1,4-7H,2H3
InChIKey
KBIAVTUACPKPFJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Ethynyl-4-methoxybenzene
CAS: 768-60-5
CID: 251020
Formula: C9H8O
MW: 132.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight132.16
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass132.057514874
Monoisotopic Mass132.057514874
Topological Polar Surface Area9.2 Ų
Heavy Atom Count10
Formal Charge0
Complexity134
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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