methyl 1-cyanocyclopentane-1-carboxylate

• ChemBase ID: 43126
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: C1(C(=O)OC)(C#N)CCCC1
• Canonical SMILES: COC(=O)C1(CCCC1)C#N
• InChI: InChI=1S/C8H11NO2/c1-11-7(10)8(6-9)4-2-3-5-8/h2-5H2,1H3
• InChIKey: HMAJNDDGAHBMQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-cyanocyclopentane-1-carboxylate
• IUPAC Traditional name: methyl 1-cyanocyclopentane-1-carboxylate
• Synonyms: Cyclopentanecarboxylic acid, 1-cyano-, methyl ester (9CI); Methyl 1-cyanocyclopentanecarboxylate

Database IDs

• CAS Number: 40862-12-2
• MDL Number: MFCD09972231
• PubChem SID: 162047889
• PubChem CID: 22736532

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3971376
• LogD (pH = 7.4): 1.3971376
• Log P: 1.3971376
• Molar Refractivity: 39.2115 cm^3
• Polarizability: 15.379294 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80 °C @ 0.7 torr; 80°C@0.7mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%