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Home > Nitro Compounds > 850335-09-0
850335-09-0 | Benzoic acid, 4-hydroxy-3-methyl-5-nitro-, methyl ester
CAS No: 850335-09-0 Catalog No: AG00IDIM MDL No:MFCD27929790
Product Description
Catalog Number:
AG00IDIM
Chemical Name:
Benzoic acid, 4-hydroxy-3-methyl-5-nitro-, methyl ester
CAS Number:
850335-09-0
Molecular Formula:
C9H9NO5
Molecular Weight:
211.1715
MDL Number:
MFCD27929790
IUPAC Name:
methyl 4-hydroxy-3-methyl-5-nitrobenzoate
InChI:
InChI=1S/C9H9NO5/c1-5-3-6(9(12)15-2)4-7(8(5)11)10(13)14/h3-4,11H,1-2H3
InChI Key:
FLYXWUDPPLRBSD-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(C)c(c(c1)[N+](=O)[O-])O
Properties
Complexity:
262
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
211.048g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
211.173g/mol
Monoisotopic Mass:
211.048g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
92.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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