2-amino-7-bromo-9H-fluoren-9-one

• ChemBase ID: 150502
• Molecular Formular: C13H8BrNO
• Molecular Mass: 274.11272
• Monoisotopic Mass: 272.97892588
• SMILES: c1cc2c(cc1N)C(=O)c1c2ccc(c1)Br
• Canonical SMILES: Nc1ccc2c(c1)C(=O)c1c2ccc(c1)Br
• InChI: InChI=1S/C13H8BrNO/c14-7-1-3-9-10-4-2-8(15)6-12(10)13(16)11(9)5-7/h1-6H,15H2
• InChIKey: RXQGYCZVNFMPJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-bromo-9H-fluoren-9-one
• IUPAC Traditional name: 2-amino-7-bromofluoren-9-one
• Synonyms: 2-Amino-7-bromo-9-fluorenone; 2-氨基-7-溴-9-芴酮

Database IDs

• CAS Number: 58557-63-4
• MDL Number: MFCD00010792
• PubChem SID: 24858075; 162244663
• PubChem CID: 259919

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0456688
• LogD (pH = 7.4): 3.0463958
• Log P: 3.046405
• Molar Refractivity: 68.0349 cm^3
• Polarizability: 26.407673 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243-244 °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: 98%
• Empirical Formula (Hill Notation): C13H8BrNO

DETAILS

Sigma Aldrich - 300152

Packaging
100 mg in glass bottle