2-(cyclopent-1-en-1-yl)acetonitrile

• ChemBase ID: 109339
• Molecular Formular: C7H9N
• Molecular Mass: 107.15306
• Monoisotopic Mass: 107.07349929
• SMILES: N#CCC1=CCCC1
• Canonical SMILES: N#CCC1=CCCC1
• InChI: InChI=1S/C7H9N/c8-6-5-7-3-1-2-4-7/h3H,1-2,4-5H2
• InChIKey: LEWVRAMNXUWSFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopent-1-en-1-yl)acetonitrile
• IUPAC Traditional name: 2-(cyclopent-1-en-1-yl)acetonitrile
• Synonyms: 1-CYCLOPENTENYLACETONITRILE; 1-Cyclopenteneacetonitrile; 1-环戊烯乙腈

Database IDs

• CAS Number: 22734-04-9
• EC Number: 245-182-4
• MDL Number: MFCD00001398
• PubChem SID: 162094773; 24847464
• PubChem CID: 89811

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2865587
• LogD (pH = 7.4): 1.2865587
• Log P: 1.2865587
• Molar Refractivity: 33.6493 cm^3
• Polarizability: 12.498306 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124 °C/100 mmHg(lit.)
• Flash Point: 156.2 °F; 69 °C
• Density: 0.951 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.467(lit.)

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: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 90%
• Linear Formula: C5H7CH2CN

DETAILS

MP Biomedicals - 05210692

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 121630

Other Notes
Contains cyclopentylideneacetonitrile
Packaging
10 g in glass bottle