1-methoxy-2-nitrobenzene

• ChemBase ID: 136851
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: COc1ccccc1[N+](=O)[O-]
• Canonical SMILES: COc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3
• InChIKey: CFBYEGUGFPZCNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-2-nitrobenzene
• IUPAC Traditional name: 2-nitroanisole
• Synonyms: 2-Nitroanisole; 2-Methoxynitrobenzene; 1-Methoxy-2-nitrobenzene; 2-Nitroanisole; 1-甲氧基-2-硝基苯; 2-硝基苯甲醚

Database IDs

• CAS Number: 91-23-6
• EC Number: 202-052-1
• MDL Number: MFCD00007096
• Beilstein Number: 1868032
• Merck Index: 146585
• PubChem SID: 162231119; 24854160
• PubChem CID: 7048

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: 14.751927 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 9-10°C; 9-12 °C(lit.)
• Boiling Point: 272-273°C; 273 °C(lit.)
• Flash Point: 142°C(287°F); 200 °C; 392 °F
• Density: 1.254; 1.254 g/mL at 25 °C(lit.)
• Refractive Index: 1.5610; n20/D 1.561(lit.)

Safety Information

• RTECS: BZ8790000
• European Hazard Symbols: Toxic (T)
• UN Number: 2730; UN2730
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 45-22
• Safety Statements: 53-45
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H350; H350-H302
• GHS Precautionary statements: P201-P308 + P313; P281-P264-P301+P312-P308+P313-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2730 6.1/PG 3

Product Information

• Purity: ≥99%; 99%
• Grade: analytical standard, for environmental analysis
• Linear Formula: O2NC6H4OCH3

DETAILS

Sigma Aldrich - 101400

包装
1 kg in glass bottle

Sigma Aldrich - 236284

Packaging
100 g in glass bottle