2-(2,4-dichlorophenyl)acetonitrile

• ChemBase ID: 75092
• Molecular Formular: C8H5Cl2N
• Molecular Mass: 186.038
• Monoisotopic Mass: 184.97990453
• SMILES: Clc1cc(ccc1CC#N)Cl
• Canonical SMILES: N#CCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H5Cl2N/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2
• InChIKey: VJARIBGMDPJLCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenyl)acetonitrile
• IUPAC Traditional name: 2-(2,4-dichlorophenyl)acetonitrile
• Synonyms: 2,4-Dichlorophenylacetonitrile; 2,4-Dichlorobenzyl cyanide; 2,4-Dichlorophenylacetonitrile; 2,4-Dichlorobenzyl cyanide; 2-(2,4-Dichlorophenyl)acetonitrile; 2,4-二氯氰苄; 2,4-二氯苯乙腈

Database IDs

• CAS Number: 6306-60-1
• EC Number: 228-621-4
• MDL Number: MFCD00001899
• Beilstein Number: 2047688
• PubChem SID: 24861839; 24850746; 162040010
• PubChem CID: 80566

CALCULATED PROPERTIES

• Acid pKa: 12.884525
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8770323
• LogD (pH = 7.4): 2.8770308
• Log P: 2.8770323
• Molar Refractivity: 45.9545 cm^3
• Polarizability: 17.622606 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-61 °C; 58-61 °C(lit.); 58-62°C
• Flash Point: 176 °C; 176°C(348°F); 348.8 °F

Safety Information

• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: UN3439
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 23/24/25-36/37/38; 36/37/38
• Safety Statements: 26; 26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H331-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 98%; 98+%
• Grade: purum
• Linear Formula: Cl2C6H3CH2CN

DETAILS

Sigma Aldrich - 178462

Packaging
25 g in poly bottle