4-fluoro-2-methyl-1-nitrobenzene

• ChemBase ID: 7244
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: c1(ccc(c(c1)C)[N+](=O)[O-])F
• Canonical SMILES: Fc1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C7H6FNO2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,1H3
• InChIKey: JHFOWEGCZWLHNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-methyl-1-nitrobenzene
• IUPAC Traditional name: 4-fluoro-2-methyl-1-nitrobenzene
• Synonyms: 2-Nitro-5-Fluorotoluene; 5-Fluoro-2-nitrotoluene; 4-Fluoro-2-methylnitrobenzene; 5-Fluoro-2-nitrotoluene 98%; 5-Fluoro-2-nitrotoluene; 4-fluoro-2-methyl-1-nitrobenzene; 5-氟-2-硝基甲苯

Database IDs

• CAS Number: 446-33-3
• EC Number: 207-164-4
• MDL Number: MFCD00007283
• Beilstein Number: 2046652
• PubChem SID: 24894756; 160970551
• PubChem CID: 94956

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5693533
• LogD (pH = 7.4): 2.5693533
• Log P: 2.5693533
• Molar Refractivity: 37.6361 cm^3
• Polarizability: 13.726357 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 20°C
• Boiling Point: 97-98 °C/10 mmHg(lit.); 97-98°C/10mm; 97-98°C/10mm
• Flash Point: 190.4 °F; 87°C; 87°C(188°F); 88 °C
• Density: 1.270; 1.272; 1.272 g/mL at 25 °C(lit.)
• Refractive Index: 1.5270; 1.5280; n20/D 1.527(lit.)
• Hydrophobicity(logP): 2.447

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36; 9-23-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%; 98+%
• Linear Formula: CH3C6H3(NO2)F

DETAILS

Sigma Aldrich - F12405

Packaging
10, 50 g in glass bottle