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

• ChemBase ID: 7024
• Molecular Formular: C9H7ClO
• Molecular Mass: 166.60428
• Monoisotopic Mass: 166.01854252
• SMILES: c12c(ccc(c1)Cl)C(=O)CC2
• Canonical SMILES: Clc1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C9H7ClO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2
• InChIKey: MEDSHTHCZIOVPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5-chloro-2,3-dihydroinden-1-one
• Synonyms: 5-Chloro-1-indanone; 5-Chloro-2,3-dihydro-1H-inden-1-one; 5-Chloroindan-1-one; 5-Chloro-1-indanone; 5-chloro-2,3-dihydro-1H-inden-1-one; 5-氯-1-茚酮; 5-氯茚酮

Database IDs

• CAS Number: 42348-86-7
• MDL Number: MFCD00041456
• Beilstein Number: 1448000
• PubChem SID: 24867120; 160970331
• PubChem CID: 142599

CALCULATED PROPERTIES

• Acid pKa: 16.032518
• 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: 17.043842 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-93°C; 92-96°C; 94-98 °C(lit.); 94-98°C
• Boiling Point: 124-125°C/3mm; 125°C/3mm
• Hydrophobicity(logP): 2.505

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%; 99%
• Empirical Formula (Hill Notation): C9H7ClO

DETAILS

Sigma Aldrich - 433071

Packaging
5 g in glass bottle