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20099-90-5 | Benzoic acid, 4-(2-bromoacetyl)-
CAS No: 20099-90-5 Catalog No: AG002D44 MDL No:MFCD00229872
Product Description
Catalog Number:
AG002D44
Chemical Name:
Benzoic acid, 4-(2-bromoacetyl)-
CAS Number:
20099-90-5
Molecular Formula:
C9H7BrO3
Molecular Weight:
243.0541
MDL Number:
MFCD00229872
IUPAC Name:
4-(2-bromoacetyl)benzoic acid
InChI:
InChI=1S/C9H7BrO3/c10-5-8(11)6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,12,13)
InChI Key:
ZMHLKKVZTJBBHK-UHFFFAOYSA-N
SMILES:
BrCC(=O)c1ccc(cc1)C(=O)O
Properties
Complexity:
207
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
241.958g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
243.056g/mol
Monoisotopic Mass:
241.958g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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