methyl 1-benzoxepine-4-carboxylate

• ChemBase ID: 237682
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: C1(=Cc2c(OC=C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)C1=Cc2ccccc2OC=C1
• InChI: InChI=1S/C12H10O3/c1-14-12(13)10-6-7-15-11-5-3-2-4-9(11)8-10/h2-8H,1H3
• InChIKey: QPRBHKCCWBJKOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzoxepine-4-carboxylate
• IUPAC Traditional name: methyl 1-benzoxepine-4-carboxylate
• Synonyms: methyl 1-benzoxepine-4-carboxylate

Database IDs

• MDL Number: MFCD05881442
• PubChem SID: 164293592
• PubChem CID: 826861

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.291639
• LogD (pH = 7.4): 2.291639
• Log P: 2.291639
• Molar Refractivity: 57.0108 cm^3
• Polarizability: 21.674332 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.715

Product Information

• Purity: 95%