2,4,5-trimethylbenzonitrile

• ChemBase ID: 149807
• Molecular Formular: C10H11N
• Molecular Mass: 145.20104
• Monoisotopic Mass: 145.08914936
• SMILES: Cc1cc(c(cc1C)C#N)C
• Canonical SMILES: N#Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C10H11N/c1-7-4-9(3)10(6-11)5-8(7)2/h4-5H,1-3H3
• InChIKey: VTCFOBGVVUVYHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trimethylbenzonitrile
• IUPAC Traditional name: 2,4,5-trimethylbenzonitrile
• Synonyms: 2,4,5-Trimethylbenzonitrile; 2,4,5-三甲基苯甲腈

Database IDs

• CAS Number: 58260-83-6
• MDL Number: MFCD02683504
• PubChem SID: 162243969; 24874649
• PubChem CID: 3361708

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3696063
• LogD (pH = 7.4): 3.3696063
• Log P: 3.3696063
• Molar Refractivity: 46.9032 cm^3
• Polarizability: 17.476437 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-61 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (CH3)3C6H2CN

DETAILS

Sigma Aldrich - 527823

Packaging
1, 5 g in glass bottle