1-(benzyloxy)-2-methyl-3-nitrobenzene

• ChemBase ID: 68654
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(c(c(ccc1)[N+](=O)[O-])C)OCc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1C)OCc1ccccc1
• InChI: InChI=1S/C14H13NO3/c1-11-13(15(16)17)8-5-9-14(11)18-10-12-6-3-2-4-7-12/h2-9H,10H2,1H3
• InChIKey: PBSZHNXXFIYDBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-2-methyl-3-nitrobenzene
• IUPAC Traditional name: 1-(benzyloxy)-2-methyl-3-nitrobenzene
• Synonyms: Benzyl 3-nitro-o-tolyl ether; 1-Benzyloxy-2-methyl-3-nitrobenzene; 1-Benzyloxy-2-methyl-3-nitrobenzene; 2-甲基-3-硝基苯基苄醚; 1-苄氧基-2-甲基-3-硝基苯

Database IDs

• CAS Number: 20876-37-3
• MDL Number: MFCD00100652
• PubChem SID: 162034384; 24873083
• PubChem CID: 292648

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9934533
• LogD (pH = 7.4): 3.9934533
• Log P: 3.9934533
• Molar Refractivity: 68.4955 cm^3
• Polarizability: 26.057533 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: C6H5CH2OC6H3(CH3)NO2

DETAILS

Sigma Aldrich - 496804

Packaging
5 g in glass bottle