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52107-90-1 | 3-IODO-5-METHYL-BENZOIC ACID
CAS No: 52107-90-1 Catalog No: AG00DYYU MDL No:MFCD11007824
Product Description
Catalog Number:
AG00DYYU
Chemical Name:
3-IODO-5-METHYL-BENZOIC ACID
CAS Number:
52107-90-1
Molecular Formula:
C8H7IO2
Molecular Weight:
262.0444
MDL Number:
MFCD11007824
IUPAC Name:
3-iodo-5-methylbenzoic acid
InChI:
InChI=1S/C8H7IO2/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4H,1H3,(H,10,11)
InChI Key:
FDSUTRCVLDJUCI-UHFFFAOYSA-N
SMILES:
Cc1cc(I)cc(c1)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
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