Home Carboxys 1,4-benzodioxine-2-carboxylic acid

1,4-benzodioxine-2-carboxylic acid

CAS No.:
67471-01-6
Catalog Number:
AG01BGHF
Molecular Formula:
C9H6O4
Molecular Weight:
178.1415
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Product Description
Catalog Number:
AG01BGHF
Chemical Name:
1,4-benzodioxine-2-carboxylic acid
CAS Number:
67471-01-6
Molecular Formula:
C9H6O4
Molecular Weight:
178.1415
MDL Number:
MFCD06804470
IUPAC Name:
1,4-benzodioxine-3-carboxylic acid
InChI:
InChI=1S/C9H6O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-5H,(H,10,11)
InChI Key:
ROTKCPXNSAQNCI-UHFFFAOYSA-N
SMILES:
OC(=O)C1=COc2c(O1)cccc2
Properties
Complexity:
246  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.027g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
178.143g/mol
Monoisotopic Mass:
178.027g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4  
Properties