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133232-58-3 | Benzoic acid, 4-iodo-2-methyl-
CAS No: 133232-58-3 Catalog No: AG0014G1 MDL No:MFCD14698511
Product Description
Catalog Number:
AG0014G1
Chemical Name:
Benzoic acid, 4-iodo-2-methyl-
CAS Number:
133232-58-3
Molecular Formula:
C8H7IO2
Molecular Weight:
262.0444
MDL Number:
MFCD14698511
IUPAC Name:
4-iodo-2-methylbenzoic acid
InChI:
InChI=1S/C8H7IO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChI Key:
KISJQMPHSCFGKR-UHFFFAOYSA-N
SMILES:
Ic1ccc(c(c1)C)C(=O)O
Properties
Complexity:
158
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
261.949g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
262.046g/mol
Monoisotopic Mass:
261.949g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
Literature
| Title | Journal |
|---|---|
| Methyl 4-(trimethyl-silylethyn-yl)benzoate. | Acta crystallographica. Section E, Structure reports online 20080601 |
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