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

• ChemBase ID: 76367
• Molecular Formular: C10H9ClO
• Molecular Mass: 180.63086
• Monoisotopic Mass: 180.03419259
• SMILES: O=C1CCc2ccc(cc2C1)Cl
• Canonical SMILES: Clc1cc2CC(=O)CCc2cc1
• InChI: InChI=1S/C10H9ClO/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1,3,5H,2,4,6H2
• InChIKey: CSIHHNSBJNDXNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1,2,3,4-tetrahydronaphthalen-2-one
• IUPAC Traditional name: 7-chloro-3,4-dihydro-1H-naphthalen-2-one
• Synonyms: 7-Chloro-2-tetralone; 7-Chloro-3,4-dihydro-1H-naphthalen-2-one; 7-CHLORO-2-TETRALONE

Database IDs

• CAS Number: 17556-19-3
• MDL Number: MFCD04038575
• PubChem SID: 162041272
• PubChem CID: 4065216

CALCULATED PROPERTIES

• Acid pKa: 14.910251
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.850327
• LogD (pH = 7.4): 2.850327
• Log P: 2.850327
• Molar Refractivity: 48.9864 cm^3
• Polarizability: 18.895239 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%