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120047-91-8 | Benzoic acid, 4-bromo-, butyl ester
CAS No: 120047-91-8 Catalog No: AG000Q6U MDL No:
Product Description
Catalog Number:
AG000Q6U
Chemical Name:
Benzoic acid, 4-bromo-, butyl ester
CAS Number:
120047-91-8
Molecular Formula:
C11H13BrO2
Molecular Weight:
257.1237
IUPAC Name:
butyl 4-bromobenzoate
InChI:
InChI=1S/C11H13BrO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8H2,1H3
InChI Key:
UYYQEEHMBSWTFO-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)c1ccc(cc1)Br
Properties
Complexity:
174
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.01g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
257.127g/mol
Monoisotopic Mass:
256.01g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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