3-Methyl-2-nitroanisole

HCID 79291CAS 5345-42-6

Substructure search Find similar structures

Basic information

Standard SMILES: COc1cccc(C)c1[N+](=O)[O-]
InChIKey: MGBRGNWARSQECY-UHFFFAOYSA-N
Molecular formula: C8H9NO3
Average molar mass: 167.16 g/mol
Monoisotopic mass: 167.05824315

Names & identifiers

Preferred name: 3-Methyl-2-nitroanisole
IUPAC: 1-methoxy-3-methyl-2-nitrobenzene
English name: 3-Methyl-2-nitroanisole
Molecular formula: C8H9NO3
Molecular weight: 167.16

Names & synonyms

3-Methyl-2-nitroanisole5345-42-61-Methoxy-3-methyl-2-nitrobenzeneEINECS 226-295-8DTXSID40201615NSC 3040RefChem:503675DTXCID70124106226-295-8InChI=1/C8H9NO3/c1-6-4-3-5-7(12-2)8(6)9(10)11/h3-5H,1-2H3-Methoxy-2-nitrotoluene2-Nitro-3-methylanisole

Show more names

TIMTEC-BB SBB0086162-Nitro-m-metylanisole2-NITRO-3-METHOXYTOLUENEMefenamic Acid Impurity 203-METHYL-2-NITROANISOLE 98%3-Methyl-2-nitroanisole,99%

Benzene, 1-methoxy-3-methyl-2-nitro-MFCD000071793DR52PKJ6CAnisole, 3-methyl-2-nitro-3-Methyl-2-nitroanisole, 99%NSC-30401-Methoxy-3-methyl-2-nitrobenzene #AR-362/43519166

Database identifiers

CAS: 5345-42-6
PubChem CID: 79291
DTXSID: DTXSID40201615
UNII: 3DR52PKJ6C
EC Number: 226-295-8
Nikkaji: J149.997A

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 166

Physicochemical properties

Melting point: 48 · 48-50 °C (lit.)
Boiling point: 170 °C · 170 °C / 35mmHg
Density: 1.2917 · 1.2917 (rough estimate)
refractive index: 1.557 · 1.5570 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
color: White to Orange to Green
BRN: 2329690 · 2329690
InChI: 1S/C8H9NO3/c1-6-4-3-5-7(12-2)8(6)9(10)11/h3-5H,1-2H3
InChIKey: MGBRGNWARSQECY-UHFFFAOYSA-N
SMILES: COc1cccc(C)c1[N+]([O-])=O
CAS DataBase Reference: 5345 · 5345-42-6(CAS DataBase Reference)
FDA UNII: 3 DR52PKJ6C · 3DR52PKJ6C
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P501
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-36/37/38
Safety Statements: 24 · 24/25-36-26-25-24
RIDADR: 2811 · UN 2811
WGK Germany: 3 · 3
HS Code: 29093090 · 29093090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (86.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.