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101084-39-3 | Benzoic acid, 3-bromo-2-methoxy-
CAS No: 101084-39-3 Catalog No: AG0003PF MDL No:MFCD00045840
Product Description
Catalog Number:
AG0003PF
Chemical Name:
Benzoic acid, 3-bromo-2-methoxy-
CAS Number:
101084-39-3
Molecular Formula:
C8H7BrO3
Molecular Weight:
231.0434
MDL Number:
MFCD00045840
IUPAC Name:
3-bromo-2-methoxybenzoic acid
InChI:
InChI=1S/C8H7BrO3/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4H,1H3,(H,10,11)
InChI Key:
PIBPHOFXQUUPTM-UHFFFAOYSA-N
SMILES:
COc1c(Br)cccc1C(=O)O
NSC Number:
76704
Properties
Complexity:
172
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.958g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
231.045g/mol
Monoisotopic Mass:
229.958g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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