4,6-dichloro-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 139705
• Molecular Formular: C9H6Cl2O
• Molecular Mass: 201.04934
• Monoisotopic Mass: 199.97957017
• SMILES: c1c(cc(c2c1C(=O)CC2)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)C(=O)CC2
• InChI: InChI=1S/C9H6Cl2O/c10-5-3-7-6(8(11)4-5)1-2-9(7)12/h3-4H,1-2H2
• InChIKey: BIGNWTAXBIQGAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4,6-dichloro-2,3-dihydroinden-1-one
• Synonyms: 4,6-Dichloro-1-indanone; 4,6-DICHLORO-1-INDANONE; 4,6-dichloro-2,3-dihydro-1H-inden-1-one; 4,6-二氯-1-茚满酮

Database IDs

• CAS Number: 52397-81-6
• MDL Number: MFCD08276785
• PubChem SID: 162233953; 24884234
• PubChem CID: 12206518

CALCULATED PROPERTIES

• Acid pKa: 15.46154
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0446453
• LogD (pH = 7.4): 3.0446453
• Log P: 3.0446453
• Molar Refractivity: 49.3353 cm^3
• Polarizability: 18.961815 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C; 118-123 °C
• Hydrophobicity(logP): 3.244

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H6Cl2O

DETAILS

Sigma Aldrich - 656798

Packaging
1, 5 g in glass bottle