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123278-07-9 | Benzoic acid, 3-broMo-2,6-diMethyl-
CAS No: 123278-07-9 Catalog No: AG000K9I MDL No:MFCD09260824
Product Description
Catalog Number:
AG000K9I
Chemical Name:
Benzoic acid, 3-broMo-2,6-diMethyl-
CAS Number:
123278-07-9
Molecular Formula:
C9H9BrO2
Molecular Weight:
229.0706
MDL Number:
MFCD09260824
IUPAC Name:
3-bromo-2,6-dimethylbenzoic acid
InChI:
InChI=1S/C9H9BrO2/c1-5-3-4-7(10)6(2)8(5)9(11)12/h3-4H,1-2H3,(H,11,12)
InChI Key:
KSSHISAHZOMUES-UHFFFAOYSA-N
SMILES:
OC(=O)c1c(C)ccc(c1C)Br
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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