2-fluoro-4-methyl-1-nitrobenzene

• ChemBase ID: 7540
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: c1c(c(cc(c1)C)F)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(c(c1)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H6FNO2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3
• InChIKey: WZMOWQCNPFDWPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-methyl-1-nitrobenzene
• IUPAC Traditional name: 2-fluoro-4-methyl-1-nitrobenzene
• Synonyms: 3-Fluoro-4-nitrotoluene; 2-fluoro-4-methyl-1-nitrobenzene; 3-Fluoro-4-nitrotoluene; 2-Fluoro-4-methylnitrobenzene; 3-Fluoro-4-nitrotoluene 99%; 3-氟-4-硝基甲苯

Database IDs

• CAS Number: 446-34-4
• EC Number: 207-166-5
• MDL Number: MFCD00007053
• Beilstein Number: 2502584
• PubChem SID: 24857103; 160970847; 24870764
• PubChem CID: 67966

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: 13.725929 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-55°C; 52-55 °C; 52-55 °C(lit.); 53-55°C
• Boiling Point: 97-98 °C/3 mmHg(lit.); 97-98°C; 97-98°C/3mm; 97-98°C/3mm
• Flash Point: >110°C(230°F); 110 °C; 110°C; 230 °F
• Density: 1.438
• Hydrophobicity(logP): 2.227

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37; 9-26-36/37
• TSCA Listed: true; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (GC); 95%; 98%; 99%
• Grade: purum
• Linear Formula: CH3C6H3(NO2)F

DETAILS

Sigma Aldrich - 283363

Packaging
1, 5, 25 g in glass bottle