4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzoic acid

• ChemBase ID: 43084
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: C(=O)(c1ccc(c2cc3c(OCCCO3)cc2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C16H14O4/c17-16(18)12-4-2-11(3-5-12)13-6-7-14-15(10-13)20-9-1-8-19-14/h2-7,10H,1,8-9H2,(H,17,18)
• InChIKey: GJYLMDBVMSOLSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzoic acid
• IUPAC Traditional name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzoic acid
• Synonyms: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzenecarboxylic acid; 4-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-benzenecarboxylic acid

Database IDs

• MDL Number: MFCD09152731
• PubChem SID: 162047847
• PubChem CID: 24213775

CALCULATED PROPERTIES

• Acid pKa: 4.071236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4099255
• LogD (pH = 7.4): -0.26565078
• Log P: 2.8511465
• Molar Refractivity: 74.2732 cm^3
• Polarizability: 29.74148 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 220 °C; 217-220°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%