2-chlorocyclohepta-2,4,6-trien-1-one

• ChemBase ID: 141170
• Molecular Formular: C7H5ClO
• Molecular Mass: 140.567
• Monoisotopic Mass: 140.00289246
• SMILES: c1ccc(=O)c(cc1)Cl
• Canonical SMILES: Clc1cccccc1=O
• InChI: InChI=1S/C7H5ClO/c8-6-4-2-1-3-5-7(6)9/h1-5H
• InChIKey: MTHNMAUDCHXFMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorocyclohepta-2,4,6-trien-1-one
• IUPAC Traditional name: 2-chlorocyclohepta-2,4,6-trien-1-one
• Synonyms: 2-Chlorocycloheptatrienone; 2-Chlorotropone; 2-Chloro-2,4,6-cycloheptatrien-1-one; 2-氯环庚三烯酮; 2-氯-2,4,6-环庚三烯-1-酮

Database IDs

• CAS Number: 3839-48-3
• MDL Number: MFCD00182497
• PubChem SID: 162235405
• PubChem CID: 19691

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9951073
• LogD (pH = 7.4): 1.9951073
• Log P: 1.9951073
• Molar Refractivity: 40.9429 cm^3
• Polarizability: 14.085966 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-67 °C

Safety Information

• RTECS: GU4025000
• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 22-34-42/43
• Safety Statements: 23-26-36/37/39-45
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H317-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥98.0% (GC)
• Empirical Formula (Hill Notation): C7H5ClO

DETAILS

Sigma Aldrich - 669571

Packaging
1, 5 g in glass bottle