3-methylbenzonitrile

• ChemBase ID: 74303
• Molecular Formular: C8H7N
• Molecular Mass: 117.14788
• Monoisotopic Mass: 117.05784923
• SMILES: N#Cc1cccc(c1)C
• Canonical SMILES: N#Cc1cccc(c1)C
• InChI: InChI=1S/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3
• InChIKey: BOHCMQZJWOGWTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbenzonitrile
• IUPAC Traditional name: benzonitrile, 3-methyl-
• Synonyms: m-TOLUNITRILE; 3-Methylbenzonitrile; 3-Cyanotoluene; 3-Methylbenzonitrile 98%; 3-Methylbenzonitrile; m-Tolunitrile; 3-甲基苯腈; 间甲基苯腈; 间对甲苯基氰

Database IDs

• CAS Number: 620-22-4
• EC Number: 210-631-5
• MDL Number: MFCD00001808
• Beilstein Number: 507391
• PubChem SID: 24848049; 162039222
• PubChem CID: 12104

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: 13.943926 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -23 °C(lit.); -23°C; -27°C
• Boiling Point: 210°C; 99-101 °C/20 mmHg(lit.); 99-101°C
• Flash Point: 186.8 °F; 86 °C; 86°C; 86°C(186°F)
• Density: 0.976 g/mL at 25 °C(lit.); 0.987
• Refractive Index: 1.5240; n20/D 1.525(lit.); n20/D 1.527

Safety Information

• Storage Warning: Irritant
• RTECS: XV0525000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H303-H313; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 97%; 98%; 98+%; 99%
• Grade: purum
• Linear Formula: CH3C6H4CN

DETAILS

MP Biomedicals - 05218672

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 132322

Packaging
5, 100 g in glass bottle