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129833-31-4 | Benzoic acid, 2-iodo-3,4-dimethyl-
CAS No: 129833-31-4 Catalog No: AG000TQI MDL No:MFCD14666470
Product Description
Catalog Number:
AG000TQI
Chemical Name:
Benzoic acid, 2-iodo-3,4-dimethyl-
CAS Number:
129833-31-4
Molecular Formula:
C9H9IO2
Molecular Weight:
276.0710
MDL Number:
MFCD14666470
IUPAC Name:
2-iodo-3,4-dimethylbenzoic acid
InChI:
InChI=1S/C9H9IO2/c1-5-3-4-7(9(11)12)8(10)6(5)2/h3-4H,1-2H3,(H,11,12)
InChI Key:
IWMDAMFUDTUSOD-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(c(c1I)C)C
Properties
Complexity:
181
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
275.965g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
276.073g/mol
Monoisotopic Mass:
275.965g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
Literature
| Title | Journal |
|---|---|
| Vadimezan: 2-(5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid. | Acta crystallographica. Section E, Structure reports online 20100801 |
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