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100958-94-9 | Benzoic acid, 3,5-dibromo-2-methyl-
CAS No: 100958-94-9 Catalog No: AG0003AP MDL No:MFCD09749956
Product Description
Catalog Number:
AG0003AP
Chemical Name:
Benzoic acid, 3,5-dibromo-2-methyl-
CAS Number:
100958-94-9
Molecular Formula:
C8H6Br2O2
Molecular Weight:
293.9400
MDL Number:
MFCD09749956
IUPAC Name:
3,5-dibromo-2-methylbenzoic acid
InChI:
InChI=1S/C8H6Br2O2/c1-4-6(8(11)12)2-5(9)3-7(4)10/h2-3H,1H3,(H,11,12)
InChI Key:
ZEZXVIRBOFKOMW-UHFFFAOYSA-N
SMILES:
Brc1cc(Br)c(c(c1)C(=O)O)C
Properties
Complexity:
184
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
293.871g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
293.942g/mol
Monoisotopic Mass:
291.873g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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