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1274095-99-6 | 4-[(2-Chlorophenyl)methyl]oxane-4-carboxylic acid
CAS No: 1274095-99-6 Catalog No: AG01F98B MDL No:
Product Description
Catalog Number:
AG01F98B
Chemical Name:
4-[(2-Chlorophenyl)methyl]oxane-4-carboxylic acid
CAS Number:
1274095-99-6
Molecular Formula:
C13H15ClO3
Molecular Weight:
254.7094
IUPAC Name:
4-[(2-chlorophenyl)methyl]oxane-4-carboxylic acid
InChI:
InChI=1S/C13H15ClO3/c14-11-4-2-1-3-10(11)9-13(12(15)16)5-7-17-8-6-13/h1-4H,5-9H2,(H,15,16)
InChI Key:
IGDDXIHRXIGZLN-UHFFFAOYSA-N
SMILES:
OC(=O)C1(CCOCC1)Cc1ccccc1Cl
Properties
Complexity:
274
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.071g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
254.71g/mol
Monoisotopic Mass:
254.071g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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