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50597-88-1 | 3-IODO-4-METHOXYTOLUENE
CAS No: 50597-88-1 Catalog No: AG00DG4O MDL No:MFCD00060660
Product Description
Catalog Number:
AG00DG4O
Chemical Name:
3-IODO-4-METHOXYTOLUENE
CAS Number:
50597-88-1
Molecular Formula:
C8H9IO
Molecular Weight:
248.0609
MDL Number:
MFCD00060660
IUPAC Name:
2-iodo-1-methoxy-4-methylbenzene
InChI:
InChI=1S/C8H9IO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,1-2H3
InChI Key:
OASGOCIPNQWXLR-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1I)C
Properties
Complexity:
105
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.97g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
248.063g/mol
Monoisotopic Mass:
247.97g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
9.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
Literature
| Title | Journal |
|---|---|
| Shape-persistent macrocycles with intraannular alkyl groups: some structural limits of discotic liquid crystals with an inverted structure. | Beilstein journal of organic chemistry 20080101 |
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