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

• ChemBase ID: 148185
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: Cc1cccc(c1[N+](=O)[O-])OCc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1c(cccc1C)OCc1ccccc1
• InChI: InChI=1S/C14H13NO3/c1-11-6-5-9-13(14(11)15(16)17)18-10-12-7-3-2-4-8-12/h2-9H,10H2,1H3
• InChIKey: ZUMJNYJMXBJJIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-3-methyl-2-nitrobenzene
• IUPAC Traditional name: 1-(benzyloxy)-3-methyl-2-nitrobenzene
• Synonyms: 1-Benzyloxy-3-methyl-2-nitrobenzene; 1-Benzyloxy-3-Methyl-2-nitrobenzene; 1-苄氧基-3-甲基-2-硝基苯

Database IDs

• CAS Number: 61535-21-5
• MDL Number: MFCD00272556
• PubChem SID: 162242362; 24873508
• PubChem CID: 3344187

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: 26.059557 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150 °C/1.5 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.738 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5765(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 510521

Packaging
5 g in glass bottle