(1R,4S,7R,16S)-11-bromo-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene

• ChemBase ID: 136773
• Molecular Formular: C20H7BrCl12
• Molecular Mass: 752.60958
• Monoisotopic Mass: 745.59934438
• SMILES: c1cc2c(cc1Br)C1C(C3C2[C@@]2(C(=C([C@]3(C2(Cl)Cl)Cl)Cl)Cl)Cl)[C@@]2(C(=C([C@]1(C2(Cl)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Brc1ccc2c(c1)C1C(C3C2[C@]2(Cl)C(=C([C@]3(C2(Cl)Cl)Cl)Cl)Cl)[C@]2(C([C@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C20H7BrCl12/c21-4-1-2-5-6(3-4)8-10(18(29)14(25)12(23)16(8,27)20(18,32)33)9-7(5)15(26)11(22)13(24)17(9,28)19(15,30)31/h1-3,7-10H/t7?,8?,9?,10?,15-,16+,17+,18-/m0/s1
• InChIKey: PTMATSFDFVDHSL-VJXHFDRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S,7R,16S)-11-bromo-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.1^4,^7.0^2,^1^5.0^3,^8.0^9,^1^4]icosa-5,9(14),10,12,17-pentaene
• IUPAC Traditional name: (1R,4S,7R,16S)-11-bromo-1,4,5,6,7,16,17,18,19,19,20,20-dodecachlorohexacyclo[14.2.1.1^4,^7.0^2,^1^5.0^3,^8.0^9,^1^4]icosa-5,9(14),10,12,17-pentaene
• Synonyms: 2-Bromonaphthalene-bis(hexachlorocyclopentadiene) adduct; 2-溴萘-双(六氯环戊二烯)加合物

Database IDs

• CAS Number: 80789-65-7
• EC Number: 279-549-5
• MDL Number: MFCD00213542
• PubChem SID: 162231042; 24850664
• PubChem CID: 71309988

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.710319
• LogD (pH = 7.4): 9.710319
• Log P: 9.710319
• Molar Refractivity: 147.8434 cm^3
• Polarizability: 57.592457 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 189-192 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C20H7BrCl12

DETAILS

Sigma Aldrich - 184934

Packaging
100 g in glass bottle
Physical properties
Precursor to substituted naphthalenes.