2-(2-chloro-6-fluorophenyl)acetonitrile

• ChemBase ID: 7671
• Molecular Formular: C8H5ClFN
• Molecular Mass: 169.5834032
• Monoisotopic Mass: 169.00945507
• SMILES: c1(c(cccc1F)Cl)CC#N
• Canonical SMILES: N#CCc1c(F)cccc1Cl
• InChI: InChI=1S/C8H5ClFN/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4H2
• InChIKey: ZGSAFMIRVLOISC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(2-chloro-6-fluorophenyl)acetonitrile
• Synonyms: 2-Chloro-6-fluorobenzyl cyanide; 2-Chloro-6-fluorophenylacetonitrile; 2-Chloro-6-fluorophenylacetonitrile; 2-Chloro-6-fluorophenylacetonitrile 98%; 2-氯-6-氟苯基乙腈; 2-氯-6-氟苄基氰化物; 2-氯-6-氟苯乙腈

Database IDs

• CAS Number: 75279-55-9
• EC Number: 278-171-8
• MDL Number: MFCD00001900
• Beilstein Number: 7423296
• PubChem SID: 24853047; 160970978
• PubChem CID: 123575

CALCULATED PROPERTIES

• Acid pKa: 11.297253
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.415689
• LogD (pH = 7.4): 2.4156346
• Log P: 2.4156895
• Molar Refractivity: 41.3661 cm^3
• Polarizability: 15.447866 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-42°C; 40-43°C; 41-42 °C(lit.)
• Boiling Point: 85°C/2mm; 85°C/2mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: TOXIC; Toxic
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 20/21/22-36/37/38; 23/24/25-36/38
• Safety Statements: 26-36/37-45; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H300-H311-H331-H315-H319; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: ClC6H3(F)CH2CN

DETAILS

Sigma Aldrich - 218146

Packaging
5 g in glass bottle