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88952-08-3 | Benzoic acid, 4-methyl-, 2-acetyl-4-bromophenyl ester
CAS No: 88952-08-3 Catalog No: AG00486S MDL No:
Product Description
Catalog Number:
AG00486S
Chemical Name:
Benzoic acid, 4-methyl-, 2-acetyl-4-bromophenyl ester
CAS Number:
88952-08-3
Molecular Formula:
C16H13BrO3
Molecular Weight:
333.1766
IUPAC Name:
(2-acetyl-4-bromophenyl) 4-methylbenzoate
InChI:
InChI=1S/C16H13BrO3/c1-10-3-5-12(6-4-10)16(19)20-15-8-7-13(17)9-14(15)11(2)18/h3-9H,1-2H3
InChI Key:
JIIMHIOYMNXTKM-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)C(=O)Oc1ccc(cc1C(=O)C)Br
Properties
Complexity:
361
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
332.005g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
333.181g/mol
Monoisotopic Mass:
332.005g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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