3-(1H-pyrrol-1-yl)propanenitrile

• ChemBase ID: 101555
• Molecular Formular: C7H8N2
• Molecular Mass: 120.15182
• Monoisotopic Mass: 120.06874827
• SMILES: N#CCCn1cccc1
• Canonical SMILES: N#CCCn1cccc1
• InChI: InChI=1S/C7H8N2/c8-4-3-7-9-5-1-2-6-9/h1-2,5-6H,3,7H2
• InChIKey: IYOLJLGYJMJLSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrrol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(pyrrol-1-yl)propanenitrile
• Synonyms: 3-(1H-pyrrol-1-yl)propanenitrile; 1-Pyrrolepropionitrile; 1-(2-Cyanoethyl)pyrrole; 1-吡咯丙腈; N-2-氰乙基吡咯

Database IDs

• CAS Number: 43036-06-2
• EC Number: 256-051-6
• MDL Number: MFCD00003092
• PubChem SID: 162088889; 24893134
• PubChem CID: 96527

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0497509
• LogD (pH = 7.4): 1.0497509
• Log P: 1.0497509
• Molar Refractivity: 35.4768 cm^3
• Polarizability: 13.399359 Å^3
• Polar Surface Area: 28.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 132-133 °C/10 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.048 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.51(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: ≥99%; 95+%; 97%
• Empirical Formula (Hill Notation): C7H8N2

DETAILS

Sigma Aldrich - C91352

Packaging
25 g in glass bottle