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100940-12-3 | Benzoic acid, 3-bromo-2,5-dimethoxy-
CAS No: 100940-12-3 Catalog No: AG00039I MDL No:MFCD09040422
Product Description
Catalog Number:
AG00039I
Chemical Name:
Benzoic acid, 3-bromo-2,5-dimethoxy-
CAS Number:
100940-12-3
Molecular Formula:
C9H9BrO4
Molecular Weight:
261.0694
MDL Number:
MFCD09040422
IUPAC Name:
3-bromo-2,5-dimethoxybenzoic acid
InChI:
InChI=1S/C9H9BrO4/c1-13-5-3-6(9(11)12)8(14-2)7(10)4-5/h3-4H,1-2H3,(H,11,12)
InChI Key:
AGCIKSLLGORHBC-UHFFFAOYSA-N
SMILES:
COc1cc(Br)c(c(c1)C(=O)O)OC
Properties
Complexity:
209
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.968g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
261.071g/mol
Monoisotopic Mass:
259.968g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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