2-(4-methylphenyl)acetonitrile

• ChemBase ID: 69725
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: C(c1ccc(cc1)C)C#N
• Canonical SMILES: N#CCc1ccc(cc1)C
• InChI: InChI=1S/C9H9N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6H2,1H3
• InChIKey: RNHKXHKUKJXLAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)acetonitrile
• IUPAC Traditional name: tolylacetonitrile
• Synonyms: p-Tolylacetonitrile; α-Cyano-p-xylene; 4-Methylphenylacetonitrile; 4-Methylbenzyl cyanide; p-Tolylacetonitrile; 4-Methylbenzyl cyanide; (4-methylphenyl)acetonitrile; 4-Methylphenyl acetonitrile; 4-Methylbenzyl cyanide; p-METHYLBENZYL CYANIDE; 对甲基苯乙腈; 4-甲基苄基氰; 4-甲基苯乙腈; 对甲基苯乙腈; 对甲苯乙腈; 4-甲基苄基氰; 对甲苯基乙腈

Database IDs

• CAS Number: 2941-61-7; 2947-61-7
• EC Number: 220-963-2
• MDL Number: MFCD00001922
• Beilstein Number: 1099645
• PubChem SID: 162035450; 24896806; 24889299
• PubChem CID: 76280

CALCULATED PROPERTIES

• Acid pKa: 14.488612
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1823645
• LogD (pH = 7.4): 2.1823642
• Log P: 2.1823645
• Molar Refractivity: 41.3861 cm^3
• Polarizability: 15.634075 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 17 - 18°C; 18 °C(lit.); 18°C
• Boiling Point: 242-243 °C(lit.); 242-243°C
• Flash Point: 106 °C; 106°C(222°F); 222.8 °F
• Density: 0.989; 0.992 g/mL at 25 °C(lit.)
• Refractive Index: 1.5190; n20/D 1.519; n20/D 1.519(lit.)
• Hydrophobicity(logP): 2.063

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: 3276; UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3276 6.1/PG 3

Product Information

• Purity: ≥95.0% (GC); 95%; 95+%; 97%; 98%; 98+%
• Grade: purum
• Linear Formula: CH3C6H4CH2CN

DETAILS

MP Biomedicals - 05206502

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M31651

Packaging
25 g in glass bottle