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207850-04-2 | 1,3-Dioxane-5-carboxylic acid, 5-methyl-2-phenyl-
CAS No: 207850-04-2 Catalog No: AG002JC5 MDL No:MFCD02933433
Product Description
Catalog Number:
AG002JC5
Chemical Name:
1,3-Dioxane-5-carboxylic acid, 5-methyl-2-phenyl-
CAS Number:
207850-04-2
Molecular Formula:
C12H14O4
Molecular Weight:
222.2372
MDL Number:
MFCD02933433
IUPAC Name:
5-methyl-2-phenyl-1,3-dioxane-5-carboxylic acid
InChI:
InChI=1S/C12H14O4/c1-12(11(13)14)7-15-10(16-8-12)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)
InChI Key:
WDSCTZOPHREENN-UHFFFAOYSA-N
SMILES:
OC(=O)C1(C)COC(OC1)c1ccccc1
Properties
Complexity:
250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.089g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
222.24g/mol
Monoisotopic Mass:
222.089g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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