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88931-96-8 | Benzoic acid, 4-(4-bromobutoxy)-
CAS No: 88931-96-8 Catalog No: AG0048S0 MDL No:
Product Description
Catalog Number:
AG0048S0
Chemical Name:
Benzoic acid, 4-(4-bromobutoxy)-
CAS Number:
88931-96-8
Molecular Formula:
C11H13BrO3
Molecular Weight:
273.1231
IUPAC Name:
4-(4-bromobutoxy)benzoic acid
InChI:
InChI=1S/C11H13BrO3/c12-7-1-2-8-15-10-5-3-9(4-6-10)11(13)14/h3-6H,1-2,7-8H2,(H,13,14)
InChI Key:
POYAWPQEMKAEJE-UHFFFAOYSA-N
SMILES:
BrCCCCOc1ccc(cc1)C(=O)O
Properties
Complexity:
188
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.005g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
273.126g/mol
Monoisotopic Mass:
272.005g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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