5,7-dichloro-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 141147
• Molecular Formular: C9H6Cl2O
• Molecular Mass: 201.04934
• Monoisotopic Mass: 199.97957017
• SMILES: c1c(cc(c2c1CCC2=O)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)CCC2=O
• InChI: InChI=1S/C9H6Cl2O/c10-6-3-5-1-2-8(12)9(5)7(11)4-6/h3-4H,1-2H2
• InChIKey: TWNXYJNWNZZECV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5,7-dichloro-2,3-dihydroinden-1-one
• Synonyms: 5,7-dichloro-2,3-dihydro-1H-inden-1-one; 5,7-Dichloro-2,3-dihydroinden-1-one; 5,7-Dichloro-1-indanone; 5,7-二氯-2,3-二氢茚醇-1-酮; 5,7-二氯-1-茚满酮; 5,7-二氯-1-茚酮

Database IDs

• CAS Number: 448193-94-0
• MDL Number: MFCD09908160
• PubChem SID: 162235382
• PubChem CID: 22292346

CALCULATED PROPERTIES

• Acid pKa: 15.449287
• 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: 18.975233 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-106 °C; 98°C
• Hydrophobicity(logP): 3.244

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-52/53
• Safety Statements: 26-36-60-61; 26-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H319-H402-H412; H302-H319
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 692107

Packaging
1 g in glass bottle