5-chloro-2-(oxolan-3-yloxy)benzonitrile

• ChemBase ID: 286420
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: c1(c(OC2CCOC2)ccc(c1)Cl)C#N
• Canonical SMILES: N#Cc1cc(Cl)ccc1OC1COCC1
• InChI: InChI=1S/C11H10ClNO2/c12-9-1-2-11(8(5-9)6-13)15-10-3-4-14-7-10/h1-2,5,10H,3-4,7H2
• InChIKey: YBBMOMLSAPSIDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(oxolan-3-yloxy)benzonitrile
• IUPAC Traditional name: 5-chloro-2-(oxolan-3-yloxy)benzonitrile
• Synonyms: 5-chloro-2-(oxolan-3-yloxy)benzonitrile

Database IDs

• MDL Number: MFCD18364780
• PubChem SID: 180671951
• PubChem CID: 63558848

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1769419
• LogD (pH = 7.4): 2.1769419
• Log P: 2.1769419
• Molar Refractivity: 56.6577 cm^3
• Polarizability: 22.062208 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 2.327

Product Information

• Purity: 95%