5-methylidene-2,3,4,5-tetrahydro-1-benzoxepine

• ChemBase ID: 270682
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: C1(=C)c2c(OCCC1)cccc2
• Canonical SMILES: C=C1CCCOc2c1cccc2
• InChI: InChI=1S/C11H12O/c1-9-5-4-8-12-11-7-3-2-6-10(9)11/h2-3,6-7H,1,4-5,8H2
• InChIKey: NDIXWUOXAVIQBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylidene-2,3,4,5-tetrahydro-1-benzoxepine
• IUPAC Traditional name: 5-methylidene-3,4-dihydro-2H-1-benzoxepine
• Synonyms: 5-methylidene-2,3,4,5-tetrahydro-1-benzoxepine

Database IDs

• MDL Number: MFCD08706332
• PubChem SID: 164326592
• PubChem CID: 17750098

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.822707
• LogD (pH = 7.4): 2.822707
• Log P: 2.822707
• Molar Refractivity: 49.3589 cm^3
• Polarizability: 19.345469 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.379

Product Information

• Purity: 95%