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131001-86-0 | Benzoic acid, 2-bromo-3-methyl-, methyl ester
CAS No: 131001-86-0 Catalog No: AG000VBO MDL No:MFCD00144762
Product Description
Catalog Number:
AG000VBO
Chemical Name:
Benzoic acid, 2-bromo-3-methyl-, methyl ester
CAS Number:
131001-86-0
Molecular Formula:
C9H9BrO2
Molecular Weight:
229.0706
MDL Number:
MFCD00144762
IUPAC Name:
methyl 2-bromo-3-methylbenzoate
InChI:
InChI=1S/C9H9BrO2/c1-6-4-3-5-7(8(6)10)9(11)12-2/h3-5H,1-2H3
InChI Key:
QAOFGUXVDAZKBW-UHFFFAOYSA-N
SMILES:
COC(=O)c1cccc(c1Br)C
Properties
Complexity:
170
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:
0
Isotope Atom Count:
0
Molecular Weight:
229.073g/mol
Monoisotopic Mass:
227.979g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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