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Home > Bromides > 1620678-03-6
1620678-03-6 | Benzoic acid, 3-acetyl-4-bromo-, methyl ester
CAS No: 1620678-03-6 Catalog No: AG001SP9 MDL No:
Product Description
Catalog Number:
AG001SP9
Chemical Name:
Benzoic acid, 3-acetyl-4-bromo-, methyl ester
CAS Number:
1620678-03-6
Molecular Formula:
C10H9BrO3
Molecular Weight:
257.0807
IUPAC Name:
methyl 3-acetyl-4-bromobenzoate
InChI:
InChI=1S/C10H9BrO3/c1-6(12)8-5-7(10(13)14-2)3-4-9(8)11/h3-5H,1-2H3
InChI Key:
QQEZIPVFHCDBCX-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)C(=O)C)Br
Properties
Complexity:
240
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.974g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
257.083g/mol
Monoisotopic Mass:
255.974g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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