2-chloro-6-fluorobenzonitrile

• ChemBase ID: 7665
• Molecular Formular: C7H3ClFN
• Molecular Mass: 155.5568232
• Monoisotopic Mass: 154.993805
• SMILES: Fc1c(c(Cl)ccc1)C#N
• Canonical SMILES: N#Cc1c(F)cccc1Cl
• InChI: InChI=1S/C7H3ClFN/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
• InChIKey: XPTAYRHLHAFUOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-fluorobenzonitrile
• IUPAC Traditional name: 2-chloro-6-fluorobenzonitrile
• Synonyms: 2-Chloro-6-fluorobenzonitrile; 2-Chloro-6-fluorobenzonitrile 98%; 2-Chloro-6-fluorobenzonitrile; 2-氯-6-氟苯甲腈

Database IDs

• CAS Number: 668-45-1
• EC Number: 211-571-2
• MDL Number: MFCD00001780
• Beilstein Number: 1940332
• PubChem SID: 160970972; 24851304
• PubChem CID: 69587

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5760887
• LogD (pH = 7.4): 2.5760887
• Log P: 2.5760887
• Molar Refractivity: 36.8008 cm^3
• Polarizability: 13.783144 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-59 °C; 55-59 °C(lit.); 56-59°C; 56-60°C
• Boiling Point: 104 °C/11 mmHg(lit.); 104°C/11mm; 104-105°C/11mm

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 3439; UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 20/21/22-36/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H311-H302-H332-H315-H319
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3439 6.1/PG 3

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: ClC6H3(F)CN

DETAILS

Apollo Scientific Ltd - PC1863

Treatment with nucleophiles e.g alkoxides can selectively displace the fluorine atom: Synth. Commun., 621 (1984)

Sigma Aldrich - 188182

Packaging
10 g in glass bottle

REFERENCES

• The fluorine atom can be selectively displaced by nucleophiles, e.g. alkoxides: Synth. Commun., 14, 621 (1984).