2-(3-chlorophenyl)acetonitrile

• ChemBase ID: 69829
• Molecular Formular: C8H6ClN
• Molecular Mass: 151.59294
• Monoisotopic Mass: 151.01887688
• SMILES: C(#N)Cc1cc(ccc1)Cl
• Canonical SMILES: N#CCc1cccc(c1)Cl
• InChI: InChI=1S/C8H6ClN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
• InChIKey: GTIKLPYCSAMPNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)acetonitrile
• IUPAC Traditional name: 2-(3-chlorophenyl)acetonitrile
• Synonyms: m-CHLOROBENZYL CYANIDE; 3-Chlorobenzyl cyanide; 3-Chlorophenylacetonitrile; (3-Chlorophenyl)acetonitrile; 3-Chlorobenzyl cyanide; (3-Chlorophenyl)acetonitrile; 3-氯苯乙腈; 3-氯苄氰; (3-氯苯基)乙腈

Database IDs

• CAS Number: 1529-41-5
• EC Number: 216-213-9
• MDL Number: MFCD00001908
• Beilstein Number: 2042965
• PubChem SID: 162035554; 24892529
• PubChem CID: 73722

CALCULATED PROPERTIES

• Acid pKa: 13.731285
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2729876
• LogD (pH = 7.4): 2.2729874
• Log P: 2.2729876
• Molar Refractivity: 41.1497 cm^3
• Polarizability: 15.71086 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 11-13 °C(lit.); 11-13°C
• Boiling Point: 134-136 °C/10 mmHg(lit.); 134-136°C/10mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.189; 1.283 g/mL at 25 °C(lit.)
• Refractive Index: 1.5437; n20/D 1.544; n20/D 1.544(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: AL8240000
• European Hazard Symbols: Toxic (T)
• UN Number: 3276; UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1; II
• Risk Statements: 23/24/25; 23/24/25-36/37/38
• Safety Statements: 26-36/37-45; 36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H311-H331-H315-H319-H335; H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311; 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 3276 6.1/PG 1

Product Information

• Purity: ≥97.0% (GC); 95+%; 97%; 98%; 99%
• Grade: purum
• Linear Formula: ClC6H4CH2CN

DETAILS

MP Biomedicals - 05209814

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C27808

Packaging
25, 100 g in glass bottle