Methyl 3-nitrobenzoate

HCID 69260

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Basic information

CAS: 618-95-1
Standard SMILES: COC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: AXLYJLKKPUICKV-UHFFFAOYSA-N
Molecular formula: C8H7NO4
Average molar mass: 181.15 g/mol
Monoisotopic mass: 181.0375077

Names & identifiers

Preferred name: Methyl 3-nitrobenzoate
IUPAC: methyl 3-nitrobenzoate
English name: Methyl 3-nitrobenzoate
Molecular formula: C8H7NO4
Molecular weight: 181.15

Names & synonyms

Methyl 3-nitrobenzoate618-95-13-Nitrobenzoic Acid Methyl EsterBenzoic acid, 3-nitro-, methyl esterAI3-08853Methyl meta-nitrobenzoateNSC 1327EINECS 210-573-03-O2N-C6H4-COOCH3DTXSID5060691RefChem:157514DTXCID9043142

Show more names

AKOS B029800RARECHEM AL BF 0189Methyle3-nitrobenzoate3-Nitro Methyl Benzoate4-Methyl-3-nitrobenzoateMethyl3-Nitrobenzoate>Methyl meta-nitrobenzoate

210-573-0AXLYJLKKPUICKV-UHFFFAOYSA-NInChI=1/C8H7NO4/c1-13-8(10)6-3-2-4-7(5-6)9(11)12/h2-5H,1HMethyl m-nitrobenzoatem-Nitrobenzoic acid, methyl esterMFCD00007250Benzoic acid, m-nitro-, methyl esterMethyl-m-nitrobenzoate

Database identifiers

CAS: 618-95-1
PubChem CID: 69260
DTXSID: DTXSID5060691
UNII: UWP97MS7EU
EC Number: 210-573-0
Nikkaji: J47.063E

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: 211

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 78 · 78-80 °C (lit.)
Boiling point: 279 °C · 279 °C (lit.)
Density: 1.4283 · 1.4283 (rough estimate)
refractive index: 1.5468 · 1.5468 (estimate)
Flash point: 279 °C · 279°C
storage temp.: Sealed in dry,Room Temperature
form: Crystalline Powder
color: Beige
Water Solubility: insoluble
BRN: 392449 · 392449
Stability: Stable. Incompatible with strong oxidizing agents.
InChI: 1S/C8H7NO4/c1-13-8(10)6-3-2-4-7(5-6)9(11)12/h2-5H,1H3
InChIKey: AXLYJLKKPUICKV-UHFFFAOYSA-N
SMILES: COC(=O)c1cccc(c1)[N+]([O-])=O
CAS DataBase Reference: 618 · 618-95-1(CAS DataBase Reference)
FDA UNII: 97 MS7EU · UWP97MS7EU
NIST Chemistry Reference: 3 · 3-O2N-C6H4-COOCH3(618-95-1)
EPA Substance Registry System: 3 · Benzoic acid, 3-nitro-, methyl ester (618-95-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29163900 · 29163900
Storage Class: 11 · 11 - Combustible Solids