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15540-91-7 | Benzoic acid, 2-amino-3,6-dimethyl-
CAS No: 15540-91-7 Catalog No: AG001NVY MDL No:MFCD00130042
Product Description
Catalog Number:
AG001NVY
Chemical Name:
Benzoic acid, 2-amino-3,6-dimethyl-
CAS Number:
15540-91-7
Molecular Formula:
C9H11NO2
Molecular Weight:
165.1891
MDL Number:
MFCD00130042
IUPAC Name:
2-amino-3,6-dimethylbenzoic acid
InChI:
InChI=1S/C9H11NO2/c1-5-3-4-6(2)8(10)7(5)9(11)12/h3-4H,10H2,1-2H3,(H,11,12)
InChI Key:
PFKMPZBEUUAELA-UHFFFAOYSA-N
SMILES:
Cc1ccc(c(c1N)C(=O)O)C
NSC Number:
122807
Properties
Complexity:
181
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
165.079g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
165.192g/mol
Monoisotopic Mass:
165.079g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
63.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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