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Home > Bromides > 1261988-65-1
1261988-65-1 | Benzoic acid, 3-bromo-5-butoxy-, methyl ester
CAS No: 1261988-65-1 Catalog No: AG000SBR MDL No:MFCD18311871
Product Description
Catalog Number:
AG000SBR
Chemical Name:
Benzoic acid, 3-bromo-5-butoxy-, methyl ester
CAS Number:
1261988-65-1
Molecular Formula:
C12H15BrO3
Molecular Weight:
287.1497
MDL Number:
MFCD18311871
IUPAC Name:
methyl 3-bromo-5-butoxybenzoate
InChI:
InChI=1S/C12H15BrO3/c1-3-4-5-16-11-7-9(12(14)15-2)6-10(13)8-11/h6-8H,3-5H2,1-2H3
InChI Key:
IEFPUZFIOVQQRJ-UHFFFAOYSA-N
SMILES:
CCCCOc1cc(Br)cc(c1)C(=O)OC
Properties
Complexity:
220
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
286.02g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
287.153g/mol
Monoisotopic Mass:
286.02g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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