Home Nitros Benzoic acid, 4-(1-methylethyl)-3-nitro- (9CI)

Benzoic acid, 4-(1-methylethyl)-3-nitro- (9CI)

CAS No.:
174482-81-6
Catalog Number:
AG00AV05
Molecular Formula:
C10H11NO4
Molecular Weight:
209.1986
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Product Description
Catalog Number:
AG00AV05
Chemical Name:
Benzoic acid, 4-(1-methylethyl)-3-nitro- (9CI)
CAS Number:
174482-81-6
Molecular Formula:
C10H11NO4
Molecular Weight:
209.1986
MDL Number:
MFCD18826067
IUPAC Name:
3-nitro-4-propan-2-ylbenzoic acid
InChI:
InChI=1S/C10H11NO4/c1-6(2)8-4-3-7(10(12)13)5-9(8)11(14)15/h3-6H,1-2H3,(H,12,13)
InChI Key:
MHMBAGATQNUECC-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1C(C)C)C(=O)O
Properties
Complexity:
259  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
209.069g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
209.201g/mol
Monoisotopic Mass:
209.069g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
83.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4  
Properties