2-(3-methylphenyl)acetonitrile

• ChemBase ID: 110047
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: Cc1cc(CC#N)ccc1
• Canonical SMILES: N#CCc1cccc(c1)C
• InChI: InChI=1S/C9H9N/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7H,5H2,1H3
• InChIKey: WOJADIOTNFDWNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenyl)acetonitrile
• IUPAC Traditional name: 1-methyl-3-cyanomethylbenzene
• Synonyms: 3-Methylbenzyl cyanide; 3-Methylbenzyl cyanide; m-Tolylacetonitrile; 3-Methylphenylacetonitrile; 3-Methylbenzyl cyanide; m-METHYLBENZYL CYANIDE; 2-(3-Methylphenyl)acetonitrile; 间甲苯乙腈; 间甲基苯乙腈; 3-甲基苄腈

Database IDs

• CAS Number: 2947-60-6
• EC Number: 220-962-7
• MDL Number: MFCD00001914
• Beilstein Number: 1099644
• PubChem SID: 24896804; 162096352
• PubChem CID: 76279

CALCULATED PROPERTIES

• Acid pKa: 14.525758
• 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: 15.634111 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 240-241 °C(lit.); 240-241°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.000; 1.002 g/mL at 25 °C(lit.)
• Refractive Index: 1.5200; n20/D 1.52(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• 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; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 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 3

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3C6H4CH2CN

DETAILS

MP Biomedicals - 05213517

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M31600

Packaging
5, 25 g in glass bottle