Home Carboxys 4-Methyl-1,3-benzodioxole-5-carboxylic acid

4-Methyl-1,3-benzodioxole-5-carboxylic acid

CAS No.:
162506-58-3
Catalog Number:
AG00ABQN
Molecular Formula:
C9H8O4
Molecular Weight:
180.1574
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Product Description
Catalog Number:
AG00ABQN
Chemical Name:
4-Methyl-1,3-benzodioxole-5-carboxylic acid
CAS Number:
162506-58-3
Molecular Formula:
C9H8O4
Molecular Weight:
180.1574
MDL Number:
MFCD20638556
IUPAC Name:
4-methyl-1,3-benzodioxole-5-carboxylic acid
InChI:
InChI=1S/C9H8O4/c1-5-6(9(10)11)2-3-7-8(5)13-4-12-7/h2-3H,4H2,1H3,(H,10,11)
InChI Key:
UOVBAZLLBRLOTA-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc2c(c1C)OCO2
Properties
Complexity:
216  
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:
1  
Isotope Atom Count:
0
Molecular Weight:
180.159g/mol
Monoisotopic Mass:
180.042g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6  
Properties