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82827-04-1 | (6-Bromo-3-oxo-1,3-dihydro-isobenzofuran-1-yl)-acetic acid
CAS No: 82827-04-1 Catalog No: AG01EXKF MDL No:
Product Description
Catalog Number:
AG01EXKF
Chemical Name:
(6-Bromo-3-oxo-1,3-dihydro-isobenzofuran-1-yl)-acetic acid
CAS Number:
82827-04-1
Molecular Formula:
C10H7BrO4
Molecular Weight:
271.0642
IUPAC Name:
2-(6-bromo-3-oxo-1H-2-benzofuran-1-yl)acetic acid
InChI:
InChI=1S/C10H7BrO4/c11-5-1-2-6-7(3-5)8(4-9(12)13)15-10(6)14/h1-3,8H,4H2,(H,12,13)
InChI Key:
RTFXMSNXRSVQLF-UHFFFAOYSA-N
SMILES:
OC(=O)CC1OC(=O)c2c1cc(Br)cc2
Properties
Complexity:
291
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
269.953g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
271.066g/mol
Monoisotopic Mass:
269.953g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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