2-(2,6-dichlorophenyl)acetonitrile

• ChemBase ID: 68723
• Molecular Formular: C8H5Cl2N
• Molecular Mass: 186.038
• Monoisotopic Mass: 184.97990453
• SMILES: C(#N)Cc1c(cccc1Cl)Cl
• Canonical SMILES: N#CCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C8H5Cl2N/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4H2
• InChIKey: AOEJUUCUKRUCEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dichlorophenyl)acetonitrile
• IUPAC Traditional name: 2-(2,6-dichlorophenyl)acetonitrile
• Synonyms: 2,6-Dichlorobenzyl cyanide; 2,6-Dichlorophenylacetonitrile; 2,6-Dichlorobenzyl cyanide; 2,6-Dichlorophenylacetonitrile; 2-(2,6-dichlorophenyl)acetonitrile; 2,6-二氯氰苄; 2,6-二氯苯乙腈

Database IDs

• CAS Number: 3215-64-3
• EC Number: 221-730-8
• MDL Number: MFCD00001901
• Beilstein Number: 1910482
• PubChem SID: 24847693; 162034453
• PubChem CID: 76678

CALCULATED PROPERTIES

• Acid pKa: 12.040288
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8770323
• LogD (pH = 7.4): 2.8770225
• Log P: 2.8770323
• Molar Refractivity: 45.9545 cm^3
• Polarizability: 17.62692 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-75 °C; 73-75 °C(lit.); 74-77°C; 74-77°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 23/24/25-36/37/38
• Safety Statements: 26-36/37-45; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H331-H315-H319-H335; 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: ≥96.0% (AT); 95+%; 97%; 98%
• Grade: purum
• Linear Formula: Cl2C6H3CH2CN

DETAILS

Sigma Aldrich - 126012

Packaging
25, 100 g in poly bottle