2-ethylbenzonitrile

• ChemBase ID: 8806
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: C(#N)c1c(CC)cccc1
• Canonical SMILES: N#Cc1ccccc1CC
• InChI: InChI=1S/C9H9N/c1-2-8-5-3-4-6-9(8)7-10/h3-6H,2H2,1H3
• InChIKey: UZDXATQPJOOHQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylbenzonitrile
• IUPAC Traditional name: 2-ethylbenzonitrile
• Synonyms: 2-Ethylbenzonitrile; 2-Ethylbenzonitrile; 2-乙基苯甲腈

Database IDs

• CAS Number: 34136-59-9
• MDL Number: MFCD00045597
• PubChem SID: 160972113; 24874639
• PubChem CID: 123443

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.787332
• LogD (pH = 7.4): 2.787332
• Log P: 2.787332
• Molar Refractivity: 41.4218 cm^3
• Polarizability: 15.79078 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-95 °C/12 mmHg(lit.); 94-95°C/12mm
• Flash Point: 188.6 °F; 87 °C
• Density: 0.97; 0.974 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.523(lit.)
• Hydrophobicity(logP): 2.743

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 98%; 99%
• Linear Formula: C2H5C6H4CN

DETAILS

Sigma Aldrich - 527718

Packaging
5 mL in glass bottle