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1201-25-8 | 1-Azulenecarboxylic acid
CAS No: 1201-25-8 Catalog No: AG000QB6 MDL No:
Product Description
Catalog Number:
AG000QB6
Chemical Name:
1-Azulenecarboxylic acid
CAS Number:
1201-25-8
Molecular Formula:
C11H8O2
Molecular Weight:
172.1800
IUPAC Name:
azulene-1-carboxylic acid
InChI:
InChI=1S/C11H8O2/c12-11(13)10-7-6-8-4-2-1-3-5-9(8)10/h1-7H,(H,12,13)
InChI Key:
HGLFWLLFPGIKOT-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc2c1ccccc2
Properties
Complexity:
200
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.052g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
172.183g/mol
Monoisotopic Mass:
172.052g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
Literature
| Title | Journal |
|---|---|
| Molecular, electronic structure and spectroscopic properties of MM quadruply bonded units supported by trans-6-carboethoxy-2-carboxylatoazulene ligands. | Dalton transactions (Cambridge, England : 2003) 20100227 |
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