1-fluoro-3-nitrobenzene

• ChemBase ID: 7384
• Molecular Formular: C6H4FNO2
• Molecular Mass: 141.0998632
• Monoisotopic Mass: 141.02260659
• SMILES: c1cc(cc(c1)[N+](=O)[O-])F
• Canonical SMILES: Fc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H4FNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
• InChIKey: WMASLRCNNKMRFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-nitrobenzene
• IUPAC Traditional name: 3-fluoronitrobenzene
• Synonyms: 1-Fluoro-3-nitrobenzene; 3-Fluoronitrobenzene; 1-Fluoro-3-nitrobenzene; 3-Fluoronitrobenzene; 3-Fluoronitrobenzene 97%; m-FLUORONITROBENZENE; 间氟硝基苯; 1-氟-3-硝基苯

Database IDs

• CAS Number: 402-67-5
• EC Number: 206-953-0
• MDL Number: MFCD00007196
• Beilstein Number: 1862210
• PubChem SID: 24847854; 160970691; 24870746
• PubChem CID: 9823

CALCULATED PROPERTIES

• 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: 11.9861965 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: green-yellow
• Melting Point: 1.7 °C(lit.); 2°C; 2°C
• Boiling Point: 204-206°C; 204-206°C; 205 °C(lit.); 205°C
• Flash Point: 188.6 °F; 76°C(168°F); 87 °C; 87°C
• Density: 1.325; 1.325 g/mL at 25 °C(lit.)
• Refractive Index: 1.5250; n20/D 1.525; n20/D 1.525(lit.)

Safety Information

• Storage Warning: IRRITANT, TOXIC; Very Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: 2810; UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; III
• Risk Statements: 23/24/25-33; 23/24/25-33-36/38
• Safety Statements: 36/37-45; 4-9-20-23-26-27-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311 + H331-H373; H301-H311-H331-H315-H319-H373-H227
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P280-P301 + P310-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 2810 6.1/PG 2

Product Information

• Purity: ≥97.0% (GC); 97%; 98%; 98+%
• Grade: purum
• Linear Formula: FC6H4NO2

DETAILS

MP Biomedicals - 05205203

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 128392

Packaging
10 g in glass bottle