4-fluoro-1-methyl-2-nitrobenzene

• ChemBase ID: 7243
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: c1c(cc(c(c1)C)[N+](=O)[O-])F
• Canonical SMILES: Fc1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C7H6FNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3
• InChIKey: SKWTUNAAJNDEIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 446-10-6
• EC Number: 207-161-8
• MDL Number: MFCD00007200
• Beilstein Number: 1946051
• PubChem SID: 24894755; 160970550
• PubChem CID: 67965

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: 13.726675 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-27°C; 25-27°C; 26 - 27°C; 27 °C(lit.); 27°C
• Boiling Point: 137-139°C/83mm; 137-139°C/83mm; 138-139 °C/83 mmHg(lit.); 138-139°C/83mm
• Flash Point: 210.2 °F; 98°C; 98°C(208°F); 99 °C
• Density: 1.26; 1.260
• Refractive Index: 1.5218; 1.523; 1.5230; n20/D 1.522(lit.)
• Hydrophobicity(logP): 2.447

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT, TOXIC
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-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%; 98%
• Linear Formula: CH3C6H3(NO2)F

DETAILS

MP Biomedicals - 05206157

MP Biomedicals Rare Chemical collection

Sigma Aldrich - F12200

Packaging
10, 50 g in glass bottle