2-chloro-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 241263
• Molecular Formular: C10H9ClO
• Molecular Mass: 180.63086
• Monoisotopic Mass: 180.03419259
• SMILES: C1(=O)c2c(CCC1Cl)cccc2
• Canonical SMILES: ClC1CCc2c(C1=O)cccc2
• InChI: InChI=1S/C10H9ClO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-4,9H,5-6H2
• InChIKey: COUZZRHRWFDSCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 2-chloro-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 2-chloro-1,2,3,4-tetrahydronaphthalen-1-one

Database IDs

• MDL Number: MFCD16042002
• PubChem SID: 164297173
• PubChem CID: 345011

CALCULATED PROPERTIES

• Acid pKa: 15.741036
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7646506
• LogD (pH = 7.4): 2.7646506
• Log P: 2.7646506
• Molar Refractivity: 48.8699 cm^3
• Polarizability: 18.833956 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.358

Product Information

• Purity: 95%