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16053-90-0 | Benzeneacetic acid, 4-bromo-α-methoxy-
CAS No: 16053-90-0 Catalog No: AG001S0A MDL No:
Product Description
Catalog Number:
AG001S0A
Chemical Name:
Benzeneacetic acid, 4-bromo-α-methoxy-
CAS Number:
16053-90-0
Molecular Formula:
C9H9BrO3
Molecular Weight:
245.0700
IUPAC Name:
2-(4-bromophenyl)-2-methoxyacetic acid
InChI:
InChI=1S/C9H9BrO3/c1-13-8(9(11)12)6-2-4-7(10)5-3-6/h2-5,8H,1H3,(H,11,12)
InChI Key:
IIKGWGCSARLGNN-UHFFFAOYSA-N
SMILES:
COC(c1ccc(cc1)Br)C(=O)O
NSC Number:
126607
Properties
Complexity:
176
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.974g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
245.072g/mol
Monoisotopic Mass:
243.974g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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