2,7-dichloro-9H-fluoren-9-one

• ChemBase ID: 150109
• Molecular Formular: C13H6Cl2O
• Molecular Mass: 249.09214
• Monoisotopic Mass: 247.97957017
• SMILES: c1cc2c(cc1Cl)C(=O)c1c2ccc(c1)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=O)c1c2ccc(c1)Cl
• InChI: InChI=1S/C13H6Cl2O/c14-7-1-3-9-10-4-2-8(15)6-12(10)13(16)11(9)5-7/h1-6H
• InChIKey: HEYWYQQFXVEUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dichloro-9H-fluoren-9-one
• IUPAC Traditional name: 2,7-dichlorofluoren-9-one
• Synonyms: 2,7-Dichloro-9-fluorenone; 2,7-二氯-9-芴酮

Database IDs

• CAS Number: 6297-11-6
• MDL Number: MFCD00010791
• PubChem SID: 162244271; 24858073
• PubChem CID: 80527

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3146677
• LogD (pH = 7.4): 4.3146677
• Log P: 4.3146677
• Molar Refractivity: 65.3213 cm^3
• Polarizability: 26.328182 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-194 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%
• Grade: technical grade
• Empirical Formula (Hill Notation): C13H6Cl2O

DETAILS

Sigma Aldrich - 300101

Packaging
1 g in glass bottle