1-isocyano-2-methylbenzene

• ChemBase ID: 134724
• Molecular Formular: C8H7N
• Molecular Mass: 117.14788
• Monoisotopic Mass: 117.05784923
• SMILES: Cc1ccccc1[N+]#[C-]
• Canonical SMILES: [C-]#[N+]c1ccccc1C
• InChI: InChI=1S/C8H7N/c1-7-5-3-4-6-8(7)9-2/h3-6H,1H3
• InChIKey: HGHZICGHCZFYNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyano-2-methylbenzene
• IUPAC Traditional name: 1-isocyano-2-methylbenzene
• Synonyms: 2-Tolylisocyanide; 2-甲苯基异腈

Database IDs

• CAS Number: 10468-64-1
• MDL Number: MFCD04117598
• PubChem SID: 162229000; 24881477
• PubChem CID: 575991

CALCULATED PROPERTIES

• Acid pKa: 16.62717
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.21297084
• LogD (pH = 7.4): 0.21297084
• Log P: 0.21297084
• Molar Refractivity: 44.9806 cm^3
• Polarizability: 14.320534 Å^3
• Polar Surface Area: 4.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 36-38 °C/0.2 mmHg(lit.)
• Flash Point: 143.6 °F; 62 °C
• Density: 0.953 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5140(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-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: 95%
• Linear Formula: CH3C6H4NC