1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase ID: 81873
• Molecular Formular: C7H8N2
• Molecular Mass: 120.15182
• Monoisotopic Mass: 120.06874827
• SMILES: n1(c(ccc1C)C#N)C
• Canonical SMILES: Cn1c(ccc1C)C#N
• InChI: InChI=1S/C7H8N2/c1-6-3-4-7(5-8)9(6)2/h3-4H,1-2H3
• InChIKey: DRXOPQFEWDRGKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1,5-dimethylpyrrole-2-carbonitrile
• Synonyms: 1,5-Dimethyl-1H-pyrrole-2-carbonitrile; 1,5-Dimethyl-2-pyrrolecarbonitrile; 1,5-二甲基-2-吡咯甲腈

Database IDs

• CAS Number: 56341-36-7
• EC Number: 260-120-6
• MDL Number: MFCD00003086
• PubChem SID: 24851916; 162068992
• PubChem CID: 91812

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2524647
• LogD (pH = 7.4): 1.2524647
• Log P: 1.2524647
• Molar Refractivity: 36.4623 cm^3
• Polarizability: 13.392098 Å^3
• Polar Surface Area: 28.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C; 54-56 °C(lit.); 54-56°C
• Flash Point: 104 °C; 219.2 °F
• Hydrophobicity(logP): 1.276

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: 99%; null%
• Empirical Formula (Hill Notation): C7H8N2

DETAILS

Sigma Aldrich - 199427

Packaging
50 g in poly bottle