9-chloro-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid

• ChemBase ID: 31867
• Molecular Formular: C10H9ClO4
• Molecular Mass: 228.62906
• Monoisotopic Mass: 228.01893645
• SMILES: c12c(cc(C(=O)O)cc1Cl)OCCCO2
• Canonical SMILES: OC(=O)c1cc2OCCCOc2c(c1)Cl
• InChI: InChI=1S/C10H9ClO4/c11-7-4-6(10(12)13)5-8-9(7)15-3-1-2-14-8/h4-5H,1-3H2,(H,12,13)
• InChIKey: YRBNNMVMXYLCSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-chloro-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid
• IUPAC Traditional name: 9-chloro-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid
• Synonyms: 9-Chloro-3,4-dihydro-2H-benzo[b][1,4]dioxepine-7-carboxylic acid; 9-chloro-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid

Database IDs

• MDL Number: MFCD07311520
• PubChem SID: 160995174
• PubChem CID: 4962532

CALCULATED PROPERTIES

• Acid pKa: 3.974035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.27354
• LogD (pH = 7.4): -1.3658073
• Log P: 1.8079656
• Molar Refractivity: 53.9418 cm^3
• Polarizability: 20.827557 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.821

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%