chempirical

Methyl 2-methyl-4-nitrobenzoate

C9H9NO4CAS 62621-09-4195.17 g/mol

Open in Covalent MOL file
N+OO−OO
EsterNitro

Properties

Molecular formula
C9H9NO4
Molar mass
195.17 g/mol
Exact mass
195.0532 Da
logP
1.69Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
62621-09-4
SMILES
CC1=C(C=CC(=C1)[N+](=O)[O-])C(=O)OC
InChIKey
JJHCLPDHYBSSHC-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c1-6-5-7(10(12)13)3-4-8(6)9(11)14-2/h3-5H,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Methyl 2-methyl-4-nitrobenzoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 2-methyl-5-nitrobenzoate77324-87-979 % similar Dimethyl 4-nitrophthalate610-22-076 % similar Methyl 2-bromo-4-nitrobenzoate100959-22-669 % similar Methyl 2-chloro-4-nitrobenzoate13324-11-369 % similar Methyl 5-nitrosalicylate17302-46-465 % similar Methyl 2-fluoro-5-nitrobenzoate2965-22-265 % similar Methyl 2-methoxy-5-nitrobenzoate34841-11-765 % similar Methyl 2-amino-5-nitrobenzoate3816-62-465 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Ethyl-2,3-pyridinedicarboxylic acid102268-15-5 4-Ethyl-3-nitrobenzoic acid103440-95-5 2-Hydroxyhippuric acid16555-77-4 3-(4-Nitrophenyl)propionic acid16642-79-8 3-(3-Nitrophenyl)propionic acid1664-57-9 2-(4-Nitrophenyl)propionic acid19910-33-9 2-Methyl-3-nitrobenzeneacetic acid23876-15-5 Methyl 3-methyl-4-nitrobenzoate24078-21-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook