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501102-39-2 | Benzoic acid, 4-iodo-, hexyl ester
CAS No: 501102-39-2 Catalog No: AG006VV1 MDL No:
Product Description
Catalog Number:
AG006VV1
Chemical Name:
Benzoic acid, 4-iodo-, hexyl ester
CAS Number:
501102-39-2
Molecular Formula:
C13H17IO2
Molecular Weight:
332.1773
IUPAC Name:
hexyl 4-iodobenzoate
InChI:
InChI=1S/C13H17IO2/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h6-9H,2-5,10H2,1H3
InChI Key:
GKRXJASBZIAMBE-UHFFFAOYSA-N
SMILES:
CCCCCCOC(=O)c1ccc(cc1)I
NSC Number:
309834
Properties
Complexity:
198
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
332.027g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
332.181g/mol
Monoisotopic Mass:
332.027g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
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