2-(3,4-dichlorophenyl)acetonitrile

• ChemBase ID: 69814
• Molecular Formular: C8H5Cl2N
• Molecular Mass: 186.038
• Monoisotopic Mass: 184.97990453
• SMILES: C(#N)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: N#CCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H5Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2
• InChIKey: QWZNCAFWRZZJMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)acetonitrile
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)acetonitrile
• Synonyms: 3,4-Dichlorophenylacetonitrile; 3,4-Dichlorobenzyl cyanide; 3,4-Dichlorophenylacetonitrile; 3,4-Dichlorobenzyl cyanide; (3,4-dichlorophenyl)acetonitrile; 3,4-二氯氰苄; 3,4-二氯苯乙腈

Database IDs

• CAS Number: 3218-49-3
• EC Number: 221-743-9
• MDL Number: MFCD00001909
• Beilstein Number: 638749
• PubChem SID: 24861841; 162035539; 24853903
• PubChem CID: 76690

CALCULATED PROPERTIES

• Acid pKa: 13.531593
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8770323
• LogD (pH = 7.4): 2.877032
• Log P: 2.8770323
• Molar Refractivity: 45.9545 cm^3
• Polarizability: 17.646332 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-42°C; 38-42°C; 39-42 °C; 39-42 °C(lit.); 40 - 42°C
• Boiling Point: 169-171°C/12mm; 169-171°C/12mm; 170 °C/12 mmHg(lit.)
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Hydrophobicity(logP): 2.87

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/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: ≥97.0% (GC); 95%; 95+%; 98%
• Grade: purum
• Linear Formula: Cl2C6H3CH2CN

DETAILS

Sigma Aldrich - 232475

Packaging
25, 100 g in glass bottle