4-(pyrrolidin-1-yl)butanenitrile

• ChemBase ID: 34652
• Molecular Formular: C8H14N2
• Molecular Mass: 138.21016
• Monoisotopic Mass: 138.11569846
• SMILES: N#CCCCN1CCCC1
• Canonical SMILES: N#CCCCN1CCCC1
• InChI: InChI=1S/C8H14N2/c9-5-1-2-6-10-7-3-4-8-10/h1-4,6-8H2
• InChIKey: OSDDDHPYSNZBPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-yl)butanenitrile
• IUPAC Traditional name: 1-pyrrolidinebutyronitrile
• Synonyms: 4-Pyrrolidin-1-ylbutanenitrile; 4-(pyrrolidin-1-yl)butanenitrile; 4-(N-Pyrrolidino)butyronitrile; 1-Pyrrolidinebutyronitrile; 4-(1-吡咯烷基)丁腈; 1-吡咯烷基丁腈

Database IDs

• CAS Number: 35543-25-0
• EC Number: 252-612-4
• MDL Number: MFCD00003183
• PubChem SID: 24898846; 160997959
• PubChem CID: 118838

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.593692
• LogD (pH = 7.4): -1.0535796
• Log P: 0.65757304
• Molar Refractivity: 42.0474 cm^3
• Polarizability: 16.10553 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115 °C/18 mmHg(lit.)
• Flash Point: 210.2 °F; 99 °C
• Density: 0.926 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.46(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: UY0270000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• 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+%; 97%
• Empirical Formula (Hill Notation): C8H14N2

DETAILS

Sigma Aldrich - P73900

Packaging
25 g in glass bottle