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16475-90-4 | Benzoic acid, 5-acetyl-2-hydroxy-, methyl ester
CAS No: 16475-90-4 Catalog No: AG001V3E MDL No:MFCD00040924
Product Description
Catalog Number:
AG001V3E
Chemical Name:
Benzoic acid, 5-acetyl-2-hydroxy-, methyl ester
CAS Number:
16475-90-4
Molecular Formula:
C10H10O4
Molecular Weight:
194.1840
MDL Number:
MFCD00040924
IUPAC Name:
methyl 5-acetyl-2-hydroxybenzoate
InChI:
InChI=1S/C10H10O4/c1-6(11)7-3-4-9(12)8(5-7)10(13)14-2/h3-5,12H,1-2H3
InChI Key:
XLSMGNNWSRNTIQ-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(ccc1O)C(=O)C
EC Number:
240-532-2
NSC Number:
67867
Properties
Complexity:
236
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
194.058g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
194.186g/mol
Monoisotopic Mass:
194.058g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
Literature
| Title | Journal |
|---|---|
| Methyl 5-(2-bromo-acet-yl)-2-propoxybenzoate. | Acta crystallographica. Section E, Structure reports online 20080701 |
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