methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzoate

• ChemBase ID: 42791
• Molecular Formular: C17H16O4
• Molecular Mass: 284.30654
• Monoisotopic Mass: 284.10485899
• SMILES: c12cc(c3ccc(C(=O)OC)cc3)ccc1OCCCO2
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C17H16O4/c1-19-17(18)13-5-3-12(4-6-13)14-7-8-15-16(11-14)21-10-2-9-20-15/h3-8,11H,2,9-10H2,1H3
• InChIKey: MOGKNGBKMKLEPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzoate
• IUPAC Traditional name: methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzoate
• Synonyms: methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzenecarboxylate; Methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-benzenecarboxylate

Database IDs

• MDL Number: MFCD09152711
• PubChem SID: 162047554
• PubChem CID: 24213756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1970403
• LogD (pH = 7.4): 3.1970403
• Log P: 3.1970403
• Molar Refractivity: 79.0423 cm^3
• Polarizability: 31.84189 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93 °C; 91-93°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%