6-chloro-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 53279
• Molecular Formular: C9H7ClO
• Molecular Mass: 166.60428
• Monoisotopic Mass: 166.01854252
• SMILES: C1(=O)CCc2ccc(cc12)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=O)CC2
• InChI: InChI=1S/C9H7ClO/c10-7-3-1-6-2-4-9(11)8(6)5-7/h1,3,5H,2,4H2
• InChIKey: SMSGJDOJSQHQIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 6-chloro-2,3-dihydroinden-1-one
• Synonyms: 6-Chloro-1-indanone; 6-Chloro-2,3-dihydroinden-1-one; 6-chloro-2,3-dihydro-1H-inden-1-one; 6-Chloro-1-indanone; 6-氯-1-茚酮

Database IDs

• CAS Number: 14548-38-0
• MDL Number: MFCD00956388
• PubChem SID: 162058042; 24884238
• PubChem CID: 5100705

CALCULATED PROPERTIES

• Acid pKa: 16.01462
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4406006
• LogD (pH = 7.4): 2.4406006
• Log P: 2.4406006
• Molar Refractivity: 44.5305 cm^3
• Polarizability: 17.041159 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-79 °C; 79 - 81°C
• Hydrophobicity(logP): 2.505

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 96%; 98%
• Empirical Formula (Hill Notation): C9H7ClO

DETAILS

Sigma Aldrich - 656828

Packaging
1, 5 g in glass bottle