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27830-14-4 | 3-Chloro-6-n-pentoxybenzoic acid
CAS No: 27830-14-4 Catalog No: AG01FERG MDL No:
Product Description
Catalog Number:
AG01FERG
Chemical Name:
3-Chloro-6-n-pentoxybenzoic acid
CAS Number:
27830-14-4
Molecular Formula:
C12H15ClO3
Molecular Weight:
242.6987
IUPAC Name:
5-chloro-2-pentoxybenzoic acid
InChI:
InChI=1S/C12H15ClO3/c1-2-3-4-7-16-11-6-5-9(13)8-10(11)12(14)15/h5-6,8H,2-4,7H2,1H3,(H,14,15)
InChI Key:
ISNNBBUUAKKBHA-UHFFFAOYSA-N
SMILES:
CCCCCOc1ccc(cc1C(=O)O)Cl
Properties
Complexity:
220
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.071g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
242.699g/mol
Monoisotopic Mass:
242.071g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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