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126829-31-0 | Benzene, 2-ethynyl-1,3-dimethoxy-
CAS No: 126829-31-0 Catalog No: AG000TBD MDL No:MFCD08703538
Product Description
Catalog Number:
AG000TBD
Chemical Name:
Benzene, 2-ethynyl-1,3-dimethoxy-
CAS Number:
126829-31-0
Molecular Formula:
C10H10O2
Molecular Weight:
162.1852
MDL Number:
MFCD08703538
IUPAC Name:
2-ethynyl-1,3-dimethoxybenzene
InChI:
InChI=1S/C10H10O2/c1-4-8-9(11-2)6-5-7-10(8)12-3/h1,5-7H,2-3H3
InChI Key:
SDMBIXSWLMFUFH-UHFFFAOYSA-N
SMILES:
C#Cc1c(OC)cccc1OC
Properties
Complexity:
168
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
162.068g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
162.188g/mol
Monoisotopic Mass:
162.068g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
18.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
Literature
| Title | Journal |
|---|---|
| 1,4-Bis[(2,6-dimethoxy-phen-yl)ethyn-yl]benzene. | Acta crystallographica. Section E, Structure reports online 20080601 |
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