4-(oxiran-2-ylmethoxy)benzonitrile

• ChemBase ID: 42166
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: O1C(C1)COc1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)OCC1OC1
• InChI: InChI=1S/C10H9NO2/c11-5-8-1-3-9(4-2-8)12-6-10-7-13-10/h1-4,10H,6-7H2
• InChIKey: WREXVDPOLDOXJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxiran-2-ylmethoxy)benzonitrile
• IUPAC Traditional name: 4-(oxiran-2-ylmethoxy)benzonitrile
• Synonyms: 4-(2-Oxiranylmethoxy)benzenecarbonitrile; 4-(oxiran-2-ylmethoxy)benzonitrile

Database IDs

• CAS Number: 38791-92-3
• MDL Number: MFCD04117819
• PubChem SID: 162046929
• PubChem CID: 2764301

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5129373
• LogD (pH = 7.4): 1.5129373
• Log P: 1.5129373
• Molar Refractivity: 46.9875 cm^3
• Polarizability: 18.325567 Å^3
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 67 °C; 64-67°C
• Hydrophobicity(logP): 1.386

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%