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148547-19-7 | Benzoic acid, 4-bromo-3-methyl-, methyl ester
CAS No: 148547-19-7 Catalog No: AG001L0O MDL No:MFCD00673014
Product Description
Catalog Number:
AG001L0O
Chemical Name:
Benzoic acid, 4-bromo-3-methyl-, methyl ester
CAS Number:
148547-19-7
Molecular Formula:
C9H9BrO2
Molecular Weight:
229.0706
MDL Number:
MFCD00673014
IUPAC Name:
methyl 4-bromo-3-methylbenzoate
InChI:
InChI=1S/C9H9BrO2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5H,1-2H3
InChI Key:
GTZTYNPAPQKIIR-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)C)Br
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
Literature
| Title | Journal |
|---|---|
| Total synthesis of (-)-martinellic acid via radical addition-cyclization-elimination reaction. | The Journal of organic chemistry 20080620 |
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