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158873-84-8 | Benzoic acid, 3-bromo-4-(hexyloxy)-
CAS No: 158873-84-8 Catalog No: AG001QYY MDL No:MFCD06662522
Product Description
Catalog Number:
AG001QYY
Chemical Name:
Benzoic acid, 3-bromo-4-(hexyloxy)-
CAS Number:
158873-84-8
Molecular Formula:
C13H17BrO3
Molecular Weight:
301.1763
MDL Number:
MFCD06662522
IUPAC Name:
3-bromo-4-hexoxybenzoic acid
InChI:
InChI=1S/C13H17BrO3/c1-2-3-4-5-8-17-12-7-6-10(13(15)16)9-11(12)14/h6-7,9H,2-5,8H2,1H3,(H,15,16)
InChI Key:
FUAWNQNJBPJZDK-UHFFFAOYSA-N
SMILES:
CCCCCCOc1ccc(cc1Br)C(=O)O
Properties
Complexity:
233
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
300.036g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
301.18g/mol
Monoisotopic Mass:
300.036g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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