4-methylbenzonitrile

• ChemBase ID: 69740
• Molecular Formular: C8H7N
• Molecular Mass: 117.14788
• Monoisotopic Mass: 117.05784923
• SMILES: c1(ccc(cc1)C)C#N
• Canonical SMILES: N#Cc1ccc(cc1)C
• InChI: InChI=1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3
• InChIKey: VCZNNAKNUVJVGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzonitrile
• IUPAC Traditional name: 4-methylbenzonitrile
• Synonyms: 4-methylbenzonitrile; 4-Cyanotoluene; p-Tolunitrile; 4-Methylbenzonitrile 97%; p-Tolunitrile; 4-Methylbenzonitrile; p-Tolunitrile; 对甲苯基腈; 4-甲基苯腈; 对甲基苯腈

Database IDs

• CAS Number: 104-85-8
• EC Number: 203-244-8
• MDL Number: MFCD00001827
• Beilstein Number: 507386
• Merck Index: 149538
• PubChem SID: 24848050; 162035465
• PubChem CID: 7724

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3427634
• LogD (pH = 7.4): 2.3427634
• Log P: 2.3427634
• Molar Refractivity: 36.8208 cm^3
• Polarizability: 13.943617 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-28 °C(lit.); 26-28°C; 26-29°C
• Boiling Point: 103-106 °C/20 mmHg(lit.); 217 °C(lit.); 217°C
• Flash Point: 85°C(185°F)
• Density: 0.981; 0.981 g/mL at 25 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: XV0700000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38-43; 36/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H303; H315-H319-H334-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95+%; 98%; 98+%
• Grade: purum
• Linear Formula: CH3C6H4CN

DETAILS

Sigma Aldrich - 132330

Packaging
25, 100, 500 g in glass bottle