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102047-01-8 | Benzeneacetic acid, 4-(bromomethyl)-α-oxo-
CAS No: 102047-01-8 Catalog No: AG0006G0 MDL No:
Product Description
Catalog Number:
AG0006G0
Chemical Name:
Benzeneacetic acid, 4-(bromomethyl)-α-oxo-
CAS Number:
102047-01-8
Molecular Formula:
C9H7BrO3
Molecular Weight:
243.0541
IUPAC Name:
2-[4-(bromomethyl)phenyl]-2-oxoacetate
InChI:
InChI=1S/C9H7BrO3/c10-5-6-1-3-7(4-2-6)8(11)9(12)13/h1-4H,5H2,(H,12,13)/p-1
InChI Key:
NTHQMPYWKFRXOM-UHFFFAOYSA-M
SMILES:
BrCc1ccc(cc1)C(=O)C(=O)O
Properties
Complexity:
201
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
240.95g/mol
Formal Charge:
-1
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
242.048g/mol
Monoisotopic Mass:
240.95g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
57.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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