(2,4,6-trimethylphenyl)formonitrile oxide

• ChemBase ID: 142882
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: Cc1cc(c(c(c1)C)C#[N+][O-])C
• Canonical SMILES: [O-][N+]#Cc1c(C)cc(cc1C)C
• InChI: InChI=1S/C10H11NO/c1-7-4-8(2)10(6-11-12)9(3)5-7/h4-5H,1-3H3
• InChIKey: ZILPALOUYKHPKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,6-trimethylphenyl)formonitrile oxide
• IUPAC Traditional name: (2,4,6-trimethylphenyl)formonitrile oxide
• Synonyms: Mesitylenenitrile oxide; 2,4,6-Trimethylbenzonitrile N-oxide; 均三甲基苯甲腈氧化物; 2,4,6-三甲基苯甲腈N-氧化物

Database IDs

• CAS Number: 2904-57-6
• MDL Number: MFCD00077958
• Beilstein Number: 608397
• PubChem SID: 162237108
• PubChem CID: 137759

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2309904
• LogD (pH = 7.4): 3.2309904
• Log P: 3.2309904
• Molar Refractivity: 48.3461 cm^3
• Polarizability: 17.934053 Å^3
• Polar Surface Area: 30.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0%; ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C10H11NO

DETAILS

Sigma Aldrich - 725927

Packaging
1, 5 g in glass bottle