2-(1-methyl-1H-pyrrol-2-yl)acetonitrile

• ChemBase ID: 138087
• Molecular Formular: C7H8N2
• Molecular Mass: 120.15182
• Monoisotopic Mass: 120.06874827
• SMILES: Cn1cccc1CC#N
• Canonical SMILES: N#CCc1cccn1C
• InChI: InChI=1S/C7H8N2/c1-9-6-2-3-7(9)4-5-8/h2-3,6H,4H2,1H3
• InChIKey: ROSYAUHHRKAPHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrrol-2-yl)acetonitrile
• IUPAC Traditional name: 2-(1-methylpyrrol-2-yl)acetonitrile
• Synonyms: 1-Methyl-2-pyrroleacetonitrile; (1-methyl-1H-pyrrol-2-yl)acetonitrile; 1-甲基吡咯-2-乙腈

Database IDs

• CAS Number: 24437-41-0
• EC Number: 246-248-5
• MDL Number: MFCD00003091
• PubChem SID: 162232345
• PubChem CID: 90501

CALCULATED PROPERTIES

• Acid pKa: 14.024837
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8925043
• LogD (pH = 7.4): 0.89250416
• Log P: 0.8925043
• Molar Refractivity: 35.8779 cm^3
• Polarizability: 13.315486 Å^3
• Polar Surface Area: 28.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.036 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.513(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H8N2