6-chlorocyclohexa-1,5-dien-1-ol

• ChemBase ID: 810648
• Molecular Formular: C6H7ClO
• Molecular Mass: 130.57218
• Monoisotopic Mass: 130.01854252
• SMILES: C1CC=C(C(=C1)Cl)O
• Canonical SMILES: OC1=CCCC=C1Cl
• InChI: InChI=1S/C6H7ClO/c7-5-3-1-2-4-6(5)8/h3-4,8H,1-2H2
• InChIKey: BNBDQGFTVZICFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chlorocyclohexa-1,5-dien-1-ol
• IUPAC Traditional name: 6-chlorocyclohexa-1,5-dien-1-ol
• Synonyms: 1,2-DIHYDRO-5-CHLORO-4-HYDROXYBENZENE

CALCULATED PROPERTIES

• Acid pKa: 8.847625
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.50929
• LogD (pH = 7.4): 1.4942656
• Log P: 1.5094849
• Molar Refractivity: 36.4477 cm^3
• Polarizability: 13.036686 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%