1-fluoro-4-nitrobenzene

• ChemBase ID: 69684
• Molecular Formular: C6H4FNO2
• Molecular Mass: 141.0998632
• Monoisotopic Mass: 141.02260659
• SMILES: c1(ccc(cc1)F)[N+](=O)[O-]
• Canonical SMILES: Fc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C6H4FNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H
• InChIKey: WFQDTOYDVUWQMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-nitrobenzene
• IUPAC Traditional name: 4-fluoronitrobenzene
• Synonyms: 4-Fluoronitrobenzene; 4-Nitrofluorobenzene; 4-Fluoronitrobenzene; 1-Fluoro-4-nitrobenzene; 4-Fluoronitrobenzene 99%; 1-fluoro-4-nitrobenzene; p-FLUORONITROBENZENE; 1-Fluoro-4-nitrobenzene; 1-氟-4-硝基苯; 对氟硝基苯

Database IDs

• CAS Number: 178603-76-4; 350-46-9
• EC Number: 206-502-8
• MDL Number: MFCD00007282
• Beilstein Number: 606923
• PubChem SID: 24894747; 162035410; 24870756
• PubChem CID: 9590

CALCULATED PROPERTIES

• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.055932
• LogD (pH = 7.4): 2.055932
• Log P: 2.055932
• Molar Refractivity: 32.5949 cm^3
• Polarizability: 11.985541 Å^3

PROPERTIES

Physical Property

• Apperance: deep greenish-yellow
• Melting Point: 20 - 21°C; 21 °C(lit.); 21°C; 22-24°C; 22-24°C
• Boiling Point: 204-206°C; 205 °C(lit.); 205°C
• Flash Point: 194 °F; 83°C; 83.3°C; 83°C(181°F); 90 °C
• Density: 1.33; 1.33 g/ml; 1.33 g/mL at 25 °C(lit.); 1.330
• Refractive Index: 1.531; 1.5315; n20/D 1.531(lit.)
• Vapor Pressure: 5.5 mmHg ( 70 °C)
• Vapor Density: >1 (vs air)
• Hydrophobicity(logP): 2.028

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Toxic/Harmful
• RTECS: DA1400000
• European Hazard Symbols: Toxic (T); X; Harmful (Xn)
• UN Number: 2810; 2811; UN2811
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 20/21/22-33; 20/21/22-33-36/38; R:25
• Safety Statements: 26-36/37; 36; S:28-36/37/39-45-53
• EU Classification: T1
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 153
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H331-H373; H331-H302-H312-H315-H319-H373
• GHS Precautionary statements: P260-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P280-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%; 98%; 99%
• Grade: purum
• Linear Formula: FC6H4NO2

DETAILS

MP Biomedicals - 05203173

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02158125

1 ml = approx. 1.33 g

Sigma Aldrich - F11204

Packaging
5, 100, 500 g in glass bottle

REFERENCES

• On heating with potassium carbonate and silica at 200^o, is converted to 4,4'-dinitrodiphenyl ether: J. Chem. Soc., Perkin 2, 377 (1992).