1-methoxy-4-nitrobenzene

• ChemBase ID: 91102
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: O(c1ccc(cc1)[N+](=O)[O-])C
• Canonical SMILES: COc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
• InChIKey: BNUHAJGCKIQFGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-4-nitrobenzene
• IUPAC Traditional name: nitroanisole
• Synonyms: 4-Methoxynitrobenzene; 1-Methoxy-4-nitrobenzene; 4-Nitroanisole; 4-Nitroanisole; 1-Methoxy-4-nitrobenzene; p-NITROANISOLE; 硝基苯甲醚; 1-甲氧基-4-硝基苯; 4-硝基苯甲醚

Database IDs

• CAS Number: 66300-61-6; 100-17-4
• EC Number: 202-825-3
• MDL Number: MFCD00007327
• Beilstein Number: 1865361
• Merck Index: 146585
• PubChem SID: 24846610; 162077806; 24862804
• PubChem CID: 7485

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7555587
• LogD (pH = 7.4): 1.7555587
• Log P: 1.7555587
• Molar Refractivity: 38.8417 cm^3
• Polarizability: 14.748554 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-54°C
• Boiling Point: 260°C
• Flash Point: 130 °C; 130°C(266°F); 266 °F
• Density: 1.233; 1.233 g/mL at 25 °C(lit.)

Safety Information

• Storage Warning: Toxic/Harmful
• RTECS: BZ8800000
• European Hazard Symbols: Toxic (T)
• UN Number: 3458; UN3458
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 52/53; 68-52/53; R:25
• Safety Statements: 36/37-61; 61; S:28-36/37/39-45-53
• TSCA Listed: 是
• GHS Pictograms: GHS08
• GHS Hazard statements: H341-H402-H412
• GHS Precautionary statements: P281-P273-P201-P308+P313-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves
• RID/ADR: UN 3458 6.1/PG 3

Product Information

• Purity: 97%
• Grade: analytical standard, for environmental analysis
• Linear Formula: O2NC6H4OCH3

DETAILS

MP Biomedicals - 05216331

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 103543

Packaging
5, 25 g in glass bottle