2-isocyano-1,3-dimethylbenzene

• ChemBase ID: 134723
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: Cc1cccc(c1[N+]#[C-])C
• Canonical SMILES: [C-]#[N+]c1c(C)cccc1C
• InChI: InChI=1S/C9H9N/c1-7-5-4-6-8(2)9(7)10-3/h4-6H,1-2H3
• InChIKey: DNJLFZHMJDSJFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyano-1,3-dimethylbenzene
• IUPAC Traditional name: 2-isocyano-1,3-dimethylbenzene
• Synonyms: m-Xylyl isocyanide; vic.-m-Xylyl isocyanide; 2,6-Dimethylphenyl isocyanide; 连间二甲苯基异腈; 2,6-二甲基苯基异腈

Database IDs

• CAS Number: 2769-71-3
• EC Number: 220-459-2
• MDL Number: MFCD00013479
• Beilstein Number: 3541909
• PubChem SID: 24881542; 24865894; 162228999
• PubChem CID: 76009

CALCULATED PROPERTIES

• Acid pKa: 16.623446
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.7263922
• LogD (pH = 7.4): 0.7263922
• Log P: 0.7263922
• Molar Refractivity: 50.0218 cm^3
• Polarizability: 16.085024 Å^3
• Polar Surface Area: 4.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 72-75 °C; 72-76 °C; 73-74°C

Safety Information

• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 23/24/25
• Safety Statements: 22-36; 28-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H331; H302-H312-H332
• GHS Precautionary statements: P261-P301+P310-P361-P302+P352-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 96%
• Linear Formula: (CH3)2C6H3NC

DETAILS

Sigma Aldrich - 594881

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 41413

Other Notes
Review1
Packaging
5, 25 g in glass bottle