(1S,4R,7S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-11-methylhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9,11,13,17-pentaene

• ChemBase ID: 137039
• Molecular Formular: C21H10Cl12
• Molecular Mass: 687.7401
• Monoisotopic Mass: 681.70448248
• SMILES: Cc1ccc2c(c1)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: Cc1ccc2c(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/C21H10Cl12/c1-5-2-3-6-7(4-5)9-11(19(29)15(25)13(23)17(9,27)21(19,32)33)10-8(6)16(26)12(22)14(24)18(10,28)20(16,30)31/h2-4,8-11H,1H3/t8?,9?,10?,11?,16-,17+,18+,19-/m1/s1
• InChIKey: IBGAOSYQYASNKV-OCXRYMHXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R,7S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-11-methylhexacyclo[14.2.1.1^4,^7.0^2,^1^5.0^3,^8.0^9,^1^4]icosa-5,9,11,13,17-pentaene
• IUPAC Traditional name: (1S,4R,7S,16R)-1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-11-methylhexacyclo[14.2.1.1^4,^7.0^2,^1^5.0^3,^8.0^9,^1^4]icosa-5,9,11,13,17-pentaene
• Synonyms: 2-Methylnaphthalene-bis(hexachlorocyclopentadiene) adduct; 2-甲基萘-二(六氯环戊二烯)加合物

Database IDs

• CAS Number: 4605-91-8
• EC Number: 225-009-9
• MDL Number: MFCD00167974
• PubChem SID: 162231304; 24850662
• PubChem CID: 71310020

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.454987
• LogD (pH = 7.4): 9.454987
• Log P: 9.454987
• Molar Refractivity: 145.2618 cm^3
• Polarizability: 56.260826 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 158-161 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Grade: technical grade
• Empirical Formula (Hill Notation): C21H10Cl12

DETAILS

Sigma Aldrich - 184896

Application
Precursor to substituted naphthalenes which are otherwise difficult to synthesize.1

Sigma Aldrich - 184918

Packaging
500 g in glass bottle