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1439899-48-5 | 4-[(3-Chlorophenyl)methyl]oxane-4-carboxylic acid
CAS No: 1439899-48-5 Catalog No: AG01F9AO MDL No:
Product Description
Catalog Number:
AG01F9AO
Chemical Name:
4-[(3-Chlorophenyl)methyl]oxane-4-carboxylic acid
CAS Number:
1439899-48-5
Molecular Formula:
C13H15ClO3
Molecular Weight:
254.7094
IUPAC Name:
4-[(3-chlorophenyl)methyl]oxane-4-carboxylic acid
InChI:
InChI=1S/C13H15ClO3/c14-11-3-1-2-10(8-11)9-13(12(15)16)4-6-17-7-5-13/h1-3,8H,4-7,9H2,(H,15,16)
InChI Key:
FYAXOMWJYNWURZ-UHFFFAOYSA-N
SMILES:
Clc1cccc(c1)CC1(CCOCC1)C(=O)O
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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