1H-pyrrole-2-carbonitrile

• ChemBase ID: 53114
• Molecular Formular: C5H4N2
• Molecular Mass: 92.09866
• Monoisotopic Mass: 92.03744814
• SMILES: c1(ccc[nH]1)C#N
• Canonical SMILES: N#Cc1ccc[nH]1
• InChI: InChI=1S/C5H4N2/c6-4-5-2-1-3-7-5/h1-3,7H
• InChIKey: BQMPGKPTOHKYHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 2-cyanopyrrole
• Synonyms: 1H-Pyrrole-2-carbonitrile; Pyrrole-2-carbonitrile; Pyrrole-2-carbonitrile; 2-Cyanopyrrole; 吡咯-2-腈; 吡咯-2-甲腈

Database IDs

• CAS Number: 4513-94-4
• MDL Number: MFCD00234061
• Beilstein Number: 107047
• PubChem SID: 162057877; 24884976
• PubChem CID: 138277

CALCULATED PROPERTIES

• Acid pKa: 14.010053
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.82922727
• LogD (pH = 7.4): 0.82922715
• Log P: 0.82922727
• Molar Refractivity: 26.4159 cm^3
• Polarizability: 9.867766 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92-94 °C/2 mmHg; 92-94°C(2 mmHg); 92-94°C/2mm
• Flash Point: >110 °C; >230 °F
• Density: 1.081 g/mL at 25 °C; 1.086
• Refractive Index: 1.5500; n20/D 1.5513
• Hydrophobicity(logP): 0.701

Safety Information

• Storage Warning: Air & Light Sensitive; TOXIC
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 20/21/22-37/38-41
• Safety Statements: 26-36/37/39; 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H332; H302-H312-H315-H318-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P302+P352-P321-P405-P501A
• 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%; 96%; 98%; 99%
• Empirical Formula (Hill Notation): C5H4N2

DETAILS

Sigma Aldrich - 668311

General description
Product is a liquid and not a solid
Packaging
1, 5 g in glass bottle