1-fluoro-3-iodo-5-nitrobenzene

• ChemBase ID: 118889
• Molecular Formular: C6H3FINO2
• Molecular Mass: 266.9963932
• Monoisotopic Mass: 266.91925456
• SMILES: [N+](=O)(c1cc(cc(c1)I)F)[O-]
• Canonical SMILES: Fc1cc(I)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H3FINO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H
• InChIKey: MXPYCSFCKXSPAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-3-iodo-5-nitrobenzene
• IUPAC Traditional name: 1-fluoro-3-iodo-5-nitrobenzene
• Synonyms: 1-fluoro-3-iodo-5-nitrobenzene; 1-Fluoro-3-iodo-5-nitrobenzene; 3-Fluoro-5-iodonitrobenzene; 1-氟-3-碘-5-硝基苯

Database IDs

• CAS Number: 3819-88-3
• MDL Number: MFCD00007219
• PubChem SID: 162098703; 24858061
• PubChem CID: 259086

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9848764
• LogD (pH = 7.4): 2.9848764
• Log P: 2.9848764
• Molar Refractivity: 45.9574 cm^3
• Polarizability: 17.495142 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-78.5°C; 77-79 °C(lit.)
• Partition Coefficient: 3.295

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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+%; 96%; 97%
• Linear Formula: FC6H3(I)NO2

DETAILS

Sigma Aldrich - 299782

Packaging
1 g in glass bottle