2-[(1,2,3,4-tetrahydronaphthalen-1-yloxy)methyl]oxirane

• ChemBase ID: 234392
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: O1C(C1)COC1c2c(CCC1)cccc2
• Canonical SMILES: c1ccc2c(c1)C(CCC2)OCC1CO1
• InChI: InChI=1S/C13H16O2/c1-2-6-12-10(4-1)5-3-7-13(12)15-9-11-8-14-11/h1-2,4,6,11,13H,3,5,7-9H2
• InChIKey: CXCMOHXVOQEOBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,2,3,4-tetrahydronaphthalen-1-yloxy)methyl]oxirane
• IUPAC Traditional name: 2-[(1,2,3,4-tetrahydronaphthalen-1-yloxy)methyl]oxirane
• Synonyms: 2-[(1,2,3,4-tetrahydronaphthalen-1-yloxy)methyl]oxirane

Database IDs

• CAS Number: 80910-10-7
• MDL Number: MFCD06357352
• PubChem SID: 164290302
• PubChem CID: 3819813

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6790822
• LogD (pH = 7.4): 2.6790822
• Log P: 2.6790822
• Molar Refractivity: 58.5516 cm^3
• Polarizability: 23.061424 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.614

Product Information

• Purity: 95%