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501-89-3 | 4-Carboxymethylbenzoic Acid
CAS No: 501-89-3 Catalog No: AG0037RN MDL No:MFCD01074834
Product Description
Catalog Number:
AG0037RN
Chemical Name:
4-Carboxymethylbenzoic Acid
CAS Number:
501-89-3
Molecular Formula:
C9H8O4
Molecular Weight:
180.1574
MDL Number:
MFCD01074834
IUPAC Name:
4-(carboxymethyl)benzoic acid
InChI:
InChI=1S/C9H8O4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
InChI Key:
DMEDOWYXHVUPMO-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1ccc(cc1)C(=O)O
NSC Number:
2109
Properties
Complexity:
204
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.042g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
180.159g/mol
Monoisotopic Mass:
180.042g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
Literature
| Title | Journal |
|---|---|
| Diaqua-bis-[1,2-bis-(pyridin-4-yl)ethene]-bis-[2-(4-carboxy-phen-yl)acetato]-cobalt(II). | Acta crystallographica. Section E, Structure reports online 20110701 |
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