2-(2-chlorophenyl)acetonitrile

• ChemBase ID: 60631
• Molecular Formular: C8H6ClN
• Molecular Mass: 151.59294
• Monoisotopic Mass: 151.01887688
• SMILES: c1cccc(c1CC#N)Cl
• Canonical SMILES: N#CCc1ccccc1Cl
• InChI: InChI=1S/C8H6ClN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2
• InChIKey: MRDUURPIPLIGQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)acetonitrile
• IUPAC Traditional name: 1-chloro-2-cyanomethylbenzene
• Synonyms: o-CHLOROBENZYL CYANIDE; 2-(2-Chlorophenyl)acetonitrile; (2-Chlorophenyl)acetonitrile; 2-Chlorobenzyl cyanide; 2-Chlorophenylacetonitrile 97%; (2-Chlorophenyl)acetonitrile; 2-Chlorobenzyl cyanide; 2-Chlorophenylacetonitrile; 2-氯苯基乙腈; 邻氯苯乙腈; 2-氯苯基乙腈

Database IDs

• CAS Number: 2856-63-5
• EC Number: 220-669-4
• MDL Number: MFCD00001898
• Beilstein Number: 2043683
• PubChem SID: 24851164; 162026372
• PubChem CID: 76112

CALCULATED PROPERTIES

• Acid pKa: 13.176497
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2729876
• LogD (pH = 7.4): 2.272987
• Log P: 2.2729876
• Molar Refractivity: 41.1497 cm^3
• Polarizability: 15.714709 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 21-24°C; 21-24°C; 24 °C(lit.)
• Boiling Point: 240-242 °C(lit.); 240-242°C; 240-242°C
• Flash Point: >110 °C; >110°C; >110°C(230°F); >230 °F
• Density: 1.17
• Refractive Index: 1.544; 1.5440; n20/D 1.544(lit.)

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 22-26-36/37/39-45; 26-36/37-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H311-H331-H315-H319-H335; H301 + H311-H315-H319-H330-H335
• GHS Precautionary statements: P260-P280-P284-P301 + P310-P305 + P351 + P338-P310; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 97%; 98%; 98+%
• Linear Formula: ClC6H4CH2CN

DETAILS

MP Biomedicals - 05211238

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 188492

Packaging
5, 25 g in glass bottle