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99759-59-8 | 2-BENZYL-3-(O-ETHYLPHOSPHONO)PROPANOIC ACID
CAS No: 99759-59-8 Catalog No: AG003W2L MDL No:
Product Description
Catalog Number:
AG003W2L
Chemical Name:
2-BENZYL-3-(O-ETHYLPHOSPHONO)PROPANOIC ACID
CAS Number:
99759-59-8
Molecular Formula:
C12H17O5P
Molecular Weight:
272.2341
IUPAC Name:
2-benzyl-3-[ethoxy(hydroxy)phosphoryl]propanoic acid
InChI:
InChI=1S/C12H17O5P/c1-2-17-18(15,16)9-11(12(13)14)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,13,14)(H,15,16)
InChI Key:
PSUDQMZSXZWVJS-UHFFFAOYSA-N
SMILES:
CCOP(=O)(CC(C(=O)O)Cc1ccccc1)O
Properties
Complexity:
312
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.081g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
272.237g/mol
Monoisotopic Mass:
272.081g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
83.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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