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93435-56-4 | Phenol, 3,4,5-trimethoxy-, benzoate
CAS No: 93435-56-4 Catalog No: AG006FXQ MDL No:
Product Description
Catalog Number:
AG006FXQ
Chemical Name:
Phenol, 3,4,5-trimethoxy-, benzoate
CAS Number:
93435-56-4
Molecular Formula:
C16H18O6
Molecular Weight:
306.3105
IUPAC Name:
benzoic acid;3,4,5-trimethoxyphenol
InChI:
InChI=1S/C9H12O4.C7H6O2/c1-11-7-4-6(10)5-8(12-2)9(7)13-3;8-7(9)6-4-2-1-3-5-6/h4-5,10H,1-3H3;1-5H,(H,8,9)
InChI Key:
CUXHYVNEKZRWKJ-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1.COc1c(OC)cc(cc1OC)O
Properties
Complexity:
240
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
306.11g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
306.314g/mol
Monoisotopic Mass:
306.11g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
85.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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