2-amino-3-bromo-9H-fluoren-9-one

• ChemBase ID: 136953
• Molecular Formular: C13H8BrNO
• Molecular Mass: 274.11272
• Monoisotopic Mass: 272.97892588
• SMILES: c1ccc2c(c1)c1cc(c(cc1C2=O)N)Br
• Canonical SMILES: O=C1c2cc(N)c(cc2c2c1cccc2)Br
• InChI: InChI=1S/C13H8BrNO/c14-11-5-9-7-3-1-2-4-8(7)13(16)10(9)6-12(11)15/h1-6H,15H2
• InChIKey: UCQGTFXGGBTOFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-bromo-9H-fluoren-9-one
• IUPAC Traditional name: 2-amino-3-bromofluoren-9-one
• Synonyms: 2-Amino-3-bromo-9-fluorenone; 2-氨基-3-溴-9-芴酮

Database IDs

• CAS Number: 52086-09-6
• MDL Number: MFCD00010785
• PubChem SID: 162231220; 24858062
• PubChem CID: 224110

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0462937
• LogD (pH = 7.4): 3.0464036
• Log P: 3.046405
• Molar Refractivity: 68.0349 cm^3
• Polarizability: 26.413242 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-214 °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: 95%
• Empirical Formula (Hill Notation): C13H8BrNO