Methyl 3-methyl-4-nitrobenzoate

HCID 260927CAS 24078-21-5

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIKey: IEFONJKJLZFGKQ-UHFFFAOYSA-N
Molecular formula: C9H9NO4
Average molar mass: 195.17 g/mol
Monoisotopic mass: 195.05315777

Names & identifiers

Preferred name: Methyl 3-methyl-4-nitrobenzoate
IUPAC: methyl 3-methyl-4-nitrobenzoate
English name: Methyl 3-methyl-4-nitrobenzoate
Molecular formula: C9H9NO4
Molecular weight: 195.17

Names & synonyms

Methyl 3-methyl-4-nitrobenzoateDTXSID60946915RefChem:815572DTXCID301375186607-315-824078-21-53-Methyl-4-nitrobenzoic Acid Methyl Ester24078-71-5Benzoic acid, 3-methyl-4-nitro-, methyl esterMethyl 3-methyl-4-nitrobenzenecarboxylateMFCD00085640m-Toluic acid, 4-nitro-, methyl ester

Show more names

-4-nitrobenzoateBUTTPARK 62\04-20Methyl 3-methyl-4-niMethyl 4-Nitro-m-toluate3-methyl-4-nitro benzoateMethyl 3-Methyl-4-nitrobe...Methyl 3-methyl-4-nitrobenzoatMethyl 4--Nitro-3-Methyl benzoateMethyl3-Methyl-4-nitrobenzoate>

PHOSPHONICACID, P-[[(ISOCYANATOSULFONYL)AMINO]CARBONYL]-, DIMETHYL ESTERNSC-927633-methyl4-nitro-benzoic acid methyl ester3-methyl-4-nitro-benzoic acid methyl ester11X-0801METHYL3-METHYL-4-NITROBENZOATEmethyl 3-methyl-4-nitro-benzoateNSC92763

Database identifiers

CAS: 24078-21-5
PubChem CID: 260927
DTXSID: DTXSID60946915
UNII: 3GD5C89C7D
EC Number: 607-315-8
Nikkaji: J526.325E

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 72.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 235

Physicochemical properties

Melting point: 80 °C · 80 °C
Boiling point: 318.5 · 318.5±30.0 °C(Predicted)
Density: 1 · 1+-.0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
color: White to Yellow
InChIKey: IEFONJKJLZFGKQ-UHFFFAOYSA-N
CAS DataBase Reference: 24078 · 24078-21-5(CAS DataBase Reference)
NIST Chemistry Reference: 4 · M-toluic acid, 4-nitro-, methyl ester(24078-21-5)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 · P280-P304+P340-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 20 · 20/21/22
Safety Statements: 24 · 24/25
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.4%)

Safety data

hs_code: 2916399090
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25
Hazard statements: H315-H319-H335
Precautionary statements: P280-P304+P340-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesThe presence of the nitro group contributes to its potential reactivity and polar nature, while the methyl ester group enhances its solubility in organic solvents. Methyl 3-methyl-4-nitrobenzoate is often used in organic synthesis and may serve as an intermediate in the production of various pharmaceuticals and agrochemicals.