(9S,10S)-9,10-dibromotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-one

• ChemBase ID: 137740
• Molecular Formular: C15H10Br2O
• Molecular Mass: 366.0473
• Monoisotopic Mass: 363.90983894
• SMILES: c1ccc2c(c1)[C@@H]([C@H](c1ccccc1C2=O)Br)Br
• Canonical SMILES: Br[C@H]1c2ccccc2C(=O)c2c([C@@H]1Br)cccc2
• InChI: InChI=1S/C15H10Br2O/c16-13-9-5-1-3-7-11(9)15(18)12-8-4-2-6-10(12)14(13)17/h1-8,13-14H/t13-,14-/m0/s1
• InChIKey: UXTYUOCJQGRAIG-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S,10S)-9,10-dibromotricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-2-one
• IUPAC Traditional name: (9S,10S)-9,10-dibromotricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-2-one
• Synonyms: 10,11-Dibromo-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-one; trans-10,11-Dibromodibenzosuberone; 10,11-二溴-10,11-二氢-5H-二苯并[a,d]环庚烯-5-酮; 反式-10,11-二溴二苯并环庚酮

Database IDs

• CAS Number: 39654-52-9
• MDL Number: MFCD20486792
• PubChem SID: 24857098; 162232001
• PubChem CID: 22852808

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9260826
• LogD (pH = 7.4): 4.9260826
• Log P: 4.9260826
• Molar Refractivity: 79.7057 cm^3
• Polarizability: 30.331736 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 °C (dec.)(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): C15H10Br2O