2-fluoro-5-iodobenzonitrile

• ChemBase ID: 96888
• Molecular Formular: C7H3FIN
• Molecular Mass: 247.0082932
• Monoisotopic Mass: 246.92942532
• SMILES: N#Cc1c(ccc(c1)I)F
• Canonical SMILES: N#Cc1cc(I)ccc1F
• InChI: InChI=1S/C7H3FIN/c8-7-2-1-6(9)3-5(7)4-10/h1-3H
• InChIKey: BIZHQRAAZMDWNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-iodobenzonitrile
• IUPAC Traditional name: 2-fluoro-5-iodobenzonitrile
• Synonyms: 2-Fluoro-5-iodobenzonitrile; 2-Fluoro-5-iodobenzonitrile; 2-Fluoro-5-iodobenzonitrile 98%; 2-氟-5-碘苯甲腈

Database IDs

• CAS Number: 351003-36-6
• MDL Number: MFCD03094225
• PubChem SID: 24879272; 162083532
• PubChem CID: 2778928

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9009883
• LogD (pH = 7.4): 2.9009883
• Log P: 2.9009883
• Molar Refractivity: 45.3585 cm^3
• Polarizability: 17.197144 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-72°C; 71-73°C; 72-76 °C(lit.)

Safety Information

• Storage Warning: Light Sensitive; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 20/21/22-36/37/38
• Safety Statements: 26-36/37; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H3FICN

DETAILS

Sigma Aldrich - 552453

Packaging
1, 5 g in glass bottle