Benzene, 2-methoxy-1-methyl-4-nitro-

HCID 83159

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Basic information

CAS: 13120-77-9
Standard SMILES: COc1cc([N+](=O)[O-])ccc1C
InChIKey: WVQGZNRUEVFXKR-UHFFFAOYSA-N
Molecular formula: C8H9NO3
Average molar mass: 167.16 g/mol
Monoisotopic mass: 167.05824315

Names & identifiers

Preferred name: Benzene, 2-methoxy-1-methyl-4-nitro-
IUPAC: 2-methoxy-1-methyl-4-nitrobenzene
English name: 2-Methyl-5-nitroanisole
Molecular formula: C8H9NO3
Molecular weight: 167.16

Names & synonyms

13120-77-92-methoxy-1-methyl-4-nitrobenzeneBenzene, 2-methoxy-1-methyl-4-nitro-Anisole, 2-methyl-5-nitro-Methyl 5-nitro-o-tolyl etherEINECS 236-048-6NSC 25213DTXSID5065356RefChem:562582DTXCID8034033236-048-6InChI=1/C8H9NO3/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5H,1-2H

Show more names

2-Methyl-5-nitroanis5-Nitro-o-metylanisole5-Nitro-2-MethylAnisole2-METHYL-5-NITROANISOLE 99%2-Methyl-5-nitroanisole,99%2-Methoxy-4-nitrotoluene>methyl 5-nitro-o-tolyl ether

2-Methyl-5-nitroanisole2-Methoxy-4-nitrotolueneMFCD000439121-Methoxy-2-methyl-5-nitrobenzene2-Methoxy-1-methyl-4-nitro-benzene1-methyl-2-methoxy-4-nitrobenzeneNSC252134-nitro-2-methoxytoluene

Database identifiers

CAS: 13120-77-9
PubChem CID: 83159
DTXSID: DTXSID5065356
EC Number: 236-048-6
Nikkaji: J30.015B

Properties

Computed structural properties

XLogP: 2.6
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: 69 · 69-71 °C (lit.)
Boiling point: 281.2 · 281.2±20.0 °C(Predicted)
Density: 1.18 · 1.180±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
color: White to Light yellow
InChI: 1S/C8H9NO3/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5H,1-2H3
InChIKey: WVQGZNRUEVFXKR-UHFFFAOYSA-N
SMILES: COc1cc(ccc1C)[N+]([O-])=O
CAS DataBase Reference: 13120 · 13120-77-9(CAS DataBase Reference)
EPA Substance Registry System: 2 · Benzene, 2-methoxy-1-methyl-4-nitro- (13120-77-9)
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
WGK Germany: 3 · 3
Hazard Note: Irritant
TSCA: TSCA listed
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, 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 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29093090
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 24/25-36-26
Storage Class: 11 - Combustible Solids
Hazard statements: H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P270-P301+P312-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 2-methoxy-1-methyl-4-nitro-: INACTIVE

Applications

Uses2-Methyl-5-nitroanisole is a useful research chemical.

Uses2-Methyl-5-nitroanisole was used in the synthesis of:2-methoxy-p-toluidine via reduction with tin and hydrochloric acid2-methoxy-4-nitrobenzyl bromide