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1287217-77-9 | 2-Bromo-3,4-dimethylbenzoic acid
CAS No: 1287217-77-9 Catalog No: AG01FEMU MDL No:
Product Description
Catalog Number:
AG01FEMU
Chemical Name:
2-Bromo-3,4-dimethylbenzoic acid
CAS Number:
1287217-77-9
Molecular Formula:
C9H9BrO2
Molecular Weight:
229.0706
IUPAC Name:
2-bromo-3,4-dimethylbenzoic acid
InChI:
InChI=1S/C9H9BrO2/c1-5-3-4-7(9(11)12)8(10)6(5)2/h3-4H,1-2H3,(H,11,12)
InChI Key:
LKLRKZZSQRBULU-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(c(c1Br)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:
227.979g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
229.073g/mol
Monoisotopic Mass:
227.979g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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