1-fluoro-2-methyl-4-nitrobenzene

• ChemBase ID: 7629
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: c1(ccc(c(c1)C)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C7H6FNO2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,1H3
• InChIKey: XUCYJGMIICONES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-methyl-4-nitrobenzene
• IUPAC Traditional name: 1-fluoro-2-methyl-4-nitrobenzene
• Synonyms: 2-Fluoro-5-nitrotoluene; 2-Fluoro-5-nitrotoluene; 4-Fluoro-3-methylnitrobenzene; 2-Fluoro-5-nitrotoluene 98%; 1-fluoro-2-methyl-4-nitrobenzene; 2-氟-5-硝基甲苯

Database IDs

• CAS Number: 455-88-9
• EC Number: 207-251-7
• MDL Number: MFCD00007284
• Beilstein Number: 1940341
• PubChem SID: 24894753; 160970936
• PubChem CID: 68001

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: 13.726033 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-40°C; 37-40°C; 38-40 °C(lit.); 38-40°C; 39 - 40°C
• Boiling Point: 98-101°C/13mm; 98-101°C/13mm; 99.4-99.6°C/13mm; 99-100 °C/13 mmHg(lit.)
• Flash Point: 105 °C; 105°C; 105°C(221°F); 221 °F
• Hydrophobicity(logP): 2.527

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; 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: 95%; 97%; 98%; 98+%; 99%
• Linear Formula: CH3C6H3(NO2)F

DETAILS

MP Biomedicals - 05215867

MP Biomedicals Rare Chemical collection

Sigma Aldrich - F12006

Packaging
10 g in glass bottle