2-methoxy-4-methyl-1-nitrobenzene

• ChemBase ID: 75583
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: [N+](=O)(c1c(cc(cc1)C)OC)[O-]
• Canonical SMILES: COc1cc(C)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H9NO3/c1-6-3-4-7(9(10)11)8(5-6)12-2/h3-5H,1-2H3
• InChIKey: XCOUVPWGTSKINY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-methyl-1-nitrobenzene
• IUPAC Traditional name: 2-methoxy-4-methyl-1-nitrobenzene
• Synonyms: 2-Methoxy-4-methyl-1-nitrobenzene; 5-Methyl-2-nitroanisole; 5-Methyl-2-nitroanisole; 2-Methoxy-4-methylnitrobenzene 98%; 2-NITRO-3-METHOXYTOLUENE; 5-METHYL-2-NITROANISOLE; 5-甲基-2-硝基苯甲醚

Database IDs

• CAS Number: 5345-42-6; 38512-82-2
• EC Number: 253-975-1; 226-295-8
• MDL Number: MFCD00007367
• Beilstein Number: 2092369
• PubChem SID: 162040501; 24856978; 24862534
• PubChem CID: 97455

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.26898
• LogD (pH = 7.4): 2.26898
• Log P: 2.26898
• Molar Refractivity: 43.8829 cm^3
• Polarizability: 16.50654 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60 °C(lit.)

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%; 99%
• Grade: PESTANAL®, analytical standard
• Linear Formula: CH3C6H3(NO2)OCH3

DETAILS

MP Biomedicals - 05216354

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 281514

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 36553

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH