1-methyl-2-nitrosobenzene

• ChemBase ID: 147854
• Molecular Formular: C7H7NO
• Molecular Mass: 121.13658
• Monoisotopic Mass: 121.05276385
• SMILES: Cc1ccccc1N=O
• Canonical SMILES: O=Nc1ccccc1C
• InChI: InChI=1S/C7H7NO/c1-6-4-2-3-5-7(6)8-9/h2-5H,1H3
• InChIKey: TWLBRQVYXPMCFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-nitrosobenzene
• IUPAC Traditional name: 1-methyl-2-nitrosobenzene
• Synonyms: 2-Nitrosotoluene; 2-亚硝基甲苯

Database IDs

• CAS Number: 611-23-4
• EC Number: 210-261-4
• MDL Number: MFCD00002061
• PubChem SID: 24897581; 162242036
• PubChem CID: 11909

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5643497
• LogD (pH = 7.4): 2.564375
• Log P: 2.5643752
• Molar Refractivity: 36.6726 cm^3
• Polarizability: 13.094232 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-75 °C(lit.)

Safety Information

• RTECS: XT3400000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: CH3C6H4NO

DETAILS

Sigma Aldrich - N26407

Packaging
5 g in glass bottle