2-Methyl-3-nitroanisole

HCID 78554CAS 4837-88-1

Substructure search Find similar structures

Basic information

Standard SMILES: COc1cccc([N+](=O)[O-])c1C
InChIKey: HQCZLEAGIOIIMC-UHFFFAOYSA-N
Molecular formula: C8H9NO3
Average molar mass: 167.16 g/mol
Monoisotopic mass: 167.05824315

Names & identifiers

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

Names & synonyms

2-Methyl-3-nitroanisole4837-88-11-Methoxy-2-methyl-3-nitrobenzeneEINECS 225-424-5DTXSID50197499RefChem:475380DTXCID10119990225-424-52-Methoxy-6-nitrotoluene1-methoxy-2-methyl-3-nitro-BenzeneBenzene, 1-methoxy-2-methyl-3-nitro-MFCD00007159

Show more names

2-Methyl-3-nitBUTTPARK 52\11-313-nitro-2-methylanisole2-Methy1-3-nitroanisole2-Methoxy-6-nitrotoluene>

Anisole, 2-methyl-3-nitro-6-Methoxy-2-nitrotoluene2-Nitro-6-methoxytoluolNK5DAJ2QT32-methyl-3-nitro anisole2-methoxy-6-nitro-tolueneSCHEMBL943484SCHEMBL8240663

Database identifiers

CAS: 4837-88-1
PubChem CID: 78554
DTXSID: DTXSID50197499
UNII: NK5DAJ2QT3
EC Number: 225-424-5
Nikkaji: J154.675I

Properties

Computed structural properties

XLogP: 2.7
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

Experimental & physicochemical properties

LogP2.68

Physicochemical properties

Melting point: 54 · 54-56 °C (lit.)
Boiling point: 94 · 94-96°C 0,5mm
Density: 1.18 · 1.180±0.06 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: Store at room temperature
solubility: soluble in Methanol
form: Powder or Crystalline Powder
color: Yellow to pale brown
BRN: 2328599 · 2328599
InChI: InChI=1S/C8H9NO3/c1-6-7(9(10)11)4-3-5-8(6)12-2/h3-5H,1-2H3
InChIKey: HQCZLEAGIOIIMC-UHFFFAOYSA-N
SMILES: C1(OC)=CC=CC([N+]([O-])=O)=C1C
CAS DataBase Reference: 4837 · 4837-88-1(CAS DataBase Reference)
NIST Chemistry Reference: 1 · Benzene, 1-methoxy-2-methyl-3-nitro-(4837-88-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS06
Signal word: Warning
Hazard statements: 301 · H301-H302
Precautionary statements: 264 · P264-P270-P301+P312+P330-P501-P301+P310a-P321-P405-P501a
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-36/37/38
Safety Statements: 22 · 22-36/37-36-26
RIDADR: 2811 · 2811
WGK Germany: 3 · 3
Hazard Note: Harmful
PackingGroup: III
HS Code: 29093090 · 29093090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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 46 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 2811
hs_code: 29093090
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07,GHS06
hazard_code: Xn,Xi
hazard_note: Harmful
safety_code: 22-36/37-36-26
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H301-H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P270-P301+P312+P330-P501-P301+P310a-P321-P405-P501a