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149817-68-5 | Benzoic acid, 4-(acetyloxy)-3-bromo-, methyl ester
CAS No: 149817-68-5 Catalog No: AG001M12 MDL No:
Product Description
Catalog Number:
AG001M12
Chemical Name:
Benzoic acid, 4-(acetyloxy)-3-bromo-, methyl ester
CAS Number:
149817-68-5
Molecular Formula:
C10H9BrO4
Molecular Weight:
273.0801
IUPAC Name:
methyl 4-acetyloxy-3-bromobenzoate
InChI:
InChI=1S/C10H9BrO4/c1-6(12)15-9-4-3-7(5-8(9)11)10(13)14-2/h3-5H,1-2H3
InChI Key:
WOFDLYOCLYQJFL-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)Br)OC(=O)C
Properties
Complexity:
254
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
271.968g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
273.082g/mol
Monoisotopic Mass:
271.968g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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