5-Methyl-2-nitroanisole

HCID 97455

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Basic information

CAS: 38512-82-2
Standard SMILES: COc1cc(C)ccc1[N+](=O)[O-]
InChIKey: XCOUVPWGTSKINY-UHFFFAOYSA-N
Molecular formula: C8H9NO3
Average molar mass: 167.16 g/mol
Monoisotopic mass: 167.05824315

Names & identifiers

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

Names & synonyms

5-Methyl-2-nitroanisole38512-82-22-Methoxy-4-methyl-1-nitrobenzene3-Methoxy-4-nitrotoluene3-Methyl-6-nitroanisoleBenzene, 2-methoxy-4-methyl-1-nitro-2-Methoxy-4-methylnitrobenzeneZJ2GD17DGE2-Nitro-5-methylanisoleEINECS 253-975-1DTXSID80191844NSC-124451

Show more names

4-NITRO-3-METHOXYTOLUENE5-Methyl-2-nitroanisole 99%2-Nitro-5-Methylbenzyl Ether2-Methoxy-4-methylnitrobenzene98%

NSC 124451RefChem:103123DTXCID20114335253-975-1InChI=1/C8H9NO3/c1-6-3-4-7(9(10)11)8(5-6)12-2/h3-5H,1-2HXCOUVPWGTSKINY-UHFFFAOYSA-NMFCD000073672-methoxy-4-methyl-1-nitro-benzene

Database identifiers

CAS: 38512-82-2
PubChem CID: 97455
DTXSID: DTXSID80191844
UNII: ZJ2GD17DGE
EC Number: 253-975-1
Nikkaji: J154.678C

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: 58 · 58-60 °C(lit.)
Boiling point: 153 °C · 153 °C(Press: 12 Torr)
Density: 1.18 · 1.180±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: solid
Appearance: Light yellow to light brown Solid
BRN: 2092369 · 2092369
InChI: 1S/C8H9NO3/c1-6-3-4-7(9(10)11)8(5-6)12-2/h3-5H,1-2H3
InChIKey: XCOUVPWGTSKINY-UHFFFAOYSA-N
SMILES: COc1cc(C)ccc1[N+]([O-])=O
CAS DataBase Reference: 38512 · 38512-82-2(CAS DataBase Reference)
FDA UNII: 2 GD17DGE · ZJ2GD17DGE
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: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 2909309090 · 2909309090
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 (97.5%): 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 40 reports by companies from 3 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.