3-(morpholin-2-yl)benzonitrile hydrochloride

• ChemBase ID: 244545
• Molecular Formular: C11H13ClN2O
• Molecular Mass: 224.68672
• Monoisotopic Mass: 224.07164073
• SMILES: N#Cc1cc(C2OCCNC2)ccc1.Cl
• Canonical SMILES: N#Cc1cccc(c1)C1CNCCO1.Cl
• InChI: InChI=1S/C11H12N2O.ClH/c12-7-9-2-1-3-10(6-9)11-8-13-4-5-14-11;/h1-3,6,11,13H,4-5,8H2;1H
• InChIKey: XDNTWVKXMLAEBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-2-yl)benzonitrile hydrochloride
• IUPAC Traditional name: 3-(morpholin-2-yl)benzonitrile hydrochloride
• Synonyms: 3-(morpholin-2-yl)benzonitrile hydrochloride

Database IDs

• MDL Number: MFCD22628545
• PubChem SID: 164300455
• PubChem CID: 71757535

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2214866
• LogD (pH = 7.4): 0.512227
• Log P: 1.2289574
• Molar Refractivity: 53.7723 cm^3
• Polarizability: 21.00731 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.583

Product Information

• Purity: 95%