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30768-94-6 | Benzoic acid, 4-(2-bromo-1-oxopentyl)-, methyl ester
CAS No: 30768-94-6 Catalog No: AG00318B MDL No:
Product Description
Catalog Number:
AG00318B
Chemical Name:
Benzoic acid, 4-(2-bromo-1-oxopentyl)-, methyl ester
CAS Number:
30768-94-6
Molecular Formula:
C13H15BrO3
Molecular Weight:
299.1604
IUPAC Name:
methyl 4-(2-bromopentanoyl)benzoate
InChI:
InChI=1S/C13H15BrO3/c1-3-4-11(14)12(15)9-5-7-10(8-6-9)13(16)17-2/h5-8,11H,3-4H2,1-2H3
InChI Key:
IATJTXRWQPLRPJ-UHFFFAOYSA-N
SMILES:
CCCC(C(=O)c1ccc(cc1)C(=O)OC)Br
Properties
Complexity:
270
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.02g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
299.164g/mol
Monoisotopic Mass:
298.02g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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