CC1=C(C=CC(=C1)C(=O)O)[N+](=O)[O-]
CAS: 3113-71-1
Name: 3-methyl-4-nitrobenzoic acid
SMILES: CC1=C(C=CC(=C1)C(=O)O)[N+](=O)[O-]

Molecular Processing

Molecular formula
C8H7NO4
Molecular weight
181.15
Exact mass
181.0375
XLogP
1.6
TPSA
80.44
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
2
Heavy atoms
13
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0.125
Molar refractivity
44.79

Supplementary Information

InChIKey: XDTTUTIFWDAMIX-UHFFFAOYSA-N
Synonyme
3-Methyl-4-nitrobenzoic acid4-Nitro-m-toluic acidBenzoic acid, 3-methyl-4-nitro-m-Toluic acid, 4-nitro-4-nitro-3-methylbenzoic acidDTXSID1025641UNII-ELP258JXH0EINECS 221-479-4ELP258JXH0NSC 28455NSC-28455DTXCID305641M-METHYL-P-NITROBENZOIC ACIDMETHYL-4-NITROBENZOIC ACID, 3-RefChem:947703-methyl-4-nitrobenzoateBENZOIC ACID, 3-METHYL-4-NITROXDTTUTIFWDAMIX-UHFFFAOYSA-N3113-71-1MFCD000071683-METHYL-4-NITRO-BENZOIC ACID3-Methyl-4-nitrobenzoicacidNSC284552-NITROTOLUENE-5-CARBOXYLIC ACIDFluralaner Impurity 48MLS002152884SCHEMBL2647683 -methyl-4-nitrobenzoic acid4-Nitro-3-methyl-benzoic acidorb1991654
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