Methyl 4-nitrobenzoate

HCID 12083

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Basic information

CAS: 619-50-1
Standard SMILES: COC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YOJAHJGBFDPSDI-UHFFFAOYSA-N
Molecular formula: C8H7NO4
Average molar mass: 181.15 g/mol
Monoisotopic mass: 181.0375077

Names & identifiers

Preferred name: Methyl 4-nitrobenzoate
IUPAC: methyl 4-nitrobenzoate
English name: Methyl 4-nitrobenzoate
Molecular formula: C8H7NO4
Molecular weight: 181.15

Names & synonyms

Methyl 4-nitrobenzoateMETHYL P-NITROBENZOATEBenzoic acid, 4-nitro-, methyl esterMethyl-p-nitrobenzoatep-CarbomethoxynitrobenzeneMethyl-4-nitrobenzoateDTXSID3022085UNII-NMN8CTH864NSC 4137EINECS 210-599-2NMN8CTH864AI3-02241

Show more names

Ethyl 4-nitrobenzoRARECHEM AL BF 0193Methyl 4-nitrobenzoa2-methyl-4-nitrobenzoateMethyl4-Nitrobenzoate>Methyl para-nitrobenzoate4-Nitrobenzoic acid methyl

Methyl para-nitrobenzoateNSC-4137DTXCID6020854-METHOXYCARBONYLNITROBENZENEMethyl ester of 4-Nitrobenzoic acidRefChem:157637InChI=1/C8H7NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5H,1HYOJAHJGBFDPSDI-UHFFFAOYSA-N

Database identifiers

CAS: 619-50-1
PubChem CID: 12083
DTXSID: DTXSID3022085
ChEMBL: CHEMBL3560114
UNII: NMN8CTH864
EC Number: 210-599-2
Nikkaji: J42.038G

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 72.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 203

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

LogP1.94

Physicochemical properties

Melting point: 94 · 94-96 °C (lit.) 94-96 °C
Boiling point: 314.24 °C · 314.24°C (rough estimate)
Density: 1.4283 · 1.4283 (rough estimate)
refractive index: 1.5468 · 1.5468 (estimate)
Flash point: 94 · 94-96°C
storage temp.: Sealed in dry,Room Temperature
solubility: Solubility in methanol is almost transparent.
form: powder to crystal
color: Light orange to Yellow to Green
BRN: 1912198 · 1912198
InChI: 1S/C8H7NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5H,1H3
InChIKey: YOJAHJGBFDPSDI-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(cc1)[N+]([O-])=O
CAS DataBase Reference: 619 · 619-50-1(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 8 CTH864 · NMN8CTH864
NIST Chemistry Reference: 4 · 4-Nitrobenzoic acid methyl ester(619-50-1)
EPA Substance Registry System: -4 · Methyl-4-nitrobenzoate (619-50-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
RTECS: 5775000 · DH5775000
TSCA: TSCA listed
HS Code: 29163900 · 29163900
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
rtecs: DH5775000
hs_code: 29163900
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 4-nitro-, methyl ester: ACTIVE

Applications

UsesIt is employed in the biochemical characterization of NfsA, the Escherichia coli major nitroreductase exhibiting a high amino acid sequence homology to Frp, a Vibrio harveyi flavin oxidoreductase.