2-fluoro-1-methyl-4-nitrobenzene

• ChemBase ID: 7539
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: c1(c(cc(cc1)[N+](=O)[O-])F)C
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C7H6FNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3
• InChIKey: WIQISTBTOQNVCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1427-07-2
• EC Number: 215-845-2
• MDL Number: MFCD00007199
• Beilstein Number: 2250156
• PubChem SID: 160970846; 24853350
• PubChem CID: 74025

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: 13.726482 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-35 °C(lit.); 32-37°C; 34-37°C
• Boiling Point: 56-58°C/1mm; 65-68 °C/2 mmHg(lit.); 65-68°C/2mm
• Flash Point: 163.4 °F; 73 °C; 73°C; 73°C(163°F)
• Hydrophobicity(logP): 2.527

Safety Information

• Storage Warning: Flammable/Harmful/Irritant; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1325; 2811; UN2811
• German water hazard class: 3
• Hazard Class: 4.1; 6; 6.1
• Packing Group: 2; III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1325 4.1/PG 2

Product Information

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

DETAILS

Sigma Aldrich - 222704

Packaging
5, 25 g in glass bottle