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68840-08-4 | 5-ACETYLSALICYLALDEHYDE
CAS No: 68840-08-4 Catalog No: AG005NQN MDL No:
Product Description
Catalog Number:
AG005NQN
Chemical Name:
5-ACETYLSALICYLALDEHYDE
CAS Number:
68840-08-4
Molecular Formula:
C9H8O3
Molecular Weight:
164.1580
IUPAC Name:
5-acetyl-2-hydroxybenzaldehyde
InChI:
InChI=1S/C9H8O3/c1-6(11)7-2-3-9(12)8(4-7)5-10/h2-5,12H,1H3
InChI Key:
JBZKDSMJNITUIW-UHFFFAOYSA-N
SMILES:
O=Cc1cc(ccc1O)C(=O)C
EC Number:
272-438-2
Properties
Complexity:
188
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
164.047g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
164.16g/mol
Monoisotopic Mass:
164.047g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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