2-(dimethylamino)-9H-fluoren-9-one

• ChemBase ID: 145350
• Molecular Formular: C15H13NO
• Molecular Mass: 223.26982
• Monoisotopic Mass: 223.09971404
• SMILES: CN(C)c1ccc2c(c1)C(=O)c1c2cccc1
• Canonical SMILES: CN(c1ccc2c(c1)C(=O)c1c2cccc1)C
• InChI: InChI=1S/C15H13NO/c1-16(2)10-7-8-12-11-5-3-4-6-13(11)15(17)14(12)9-10/h3-9H,1-2H3
• InChIKey: XSDSTTHDKZZVJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-9H-fluoren-9-one
• IUPAC Traditional name: 2-(dimethylamino)fluoren-9-one
• Synonyms: 2-Dimethylamino-9-fluorenone; 2-二甲氨基-9-芴酮

Database IDs

• CAS Number: 18158-43-5
• MDL Number: MFCD00001154
• PubChem SID: 162239556; 24858065
• PubChem CID: 224105

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.207451
• LogD (pH = 7.4): 3.2145312
• Log P: 3.2146223
• Molar Refractivity: 70.1403 cm^3
• Polarizability: 27.51186 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-166 °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: 97%
• Empirical Formula (Hill Notation): C15H13NO

DETAILS

Sigma Aldrich - 299901

Packaging
250 mg in glass bottle