3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one

• ChemBase ID: 276307
• Molecular Formular: C11H11ClO
• Molecular Mass: 194.65744
• Monoisotopic Mass: 194.04984265
• SMILES: c12C(=O)CCCCc1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=O)CCCC2
• InChI: InChI=1S/C11H11ClO/c12-9-6-5-8-3-1-2-4-11(13)10(8)7-9/h5-7H,1-4H2
• InChIKey: MAZWTWNQNWOKGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one
• IUPAC Traditional name: 3-chloro-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
• Synonyms: 3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-one

Database IDs

• MDL Number: MFCD09038080
• PubChem SID: 164332217
• PubChem CID: 28293847

CALCULATED PROPERTIES

• Acid pKa: 17.014717
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.329738
• LogD (pH = 7.4): 3.329738
• Log P: 3.329738
• Molar Refractivity: 53.7325 cm^3
• Polarizability: 20.641088 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.473

Product Information

• Purity: 95%