5-(bromomethyl)-1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hept-2-ene

• ChemBase ID: 158380
• Molecular Formular: C8H5BrCl6
• Molecular Mass: 393.7473
• Monoisotopic Mass: 389.77057824
• SMILES: C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)CBr
• Canonical SMILES: BrCC1CC2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C8H5BrCl6/c9-2-3-1-6(12)4(10)5(11)7(3,13)8(6,14)15/h3H,1-2H2
• InChIKey: DAASOABUJRMZAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-1,2,3,4,7,7-hexachlorobicyclo[2.2.1]hept-2-ene
• IUPAC Traditional name: bromociclen
• Synonyms: 5- Bromomethyl-1,2,3,4,7,7-hexachloro-2-norbornene; Bromocyclen; 5-溴甲基-1,2,3,4,7,7-六氯-2-降冰片烯; 溴烯杀

Database IDs

• CAS Number: 1715-40-8
• EC Number: 216-996-7
• MDL Number: MFCD00151378
• PubChem SID: 162252516; 24860209
• PubChem CID: 15583

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.780026
• LogD (pH = 7.4): 4.780026
• Log P: 4.780026
• Molar Refractivity: 71.9392 cm^3
• Polarizability: 28.17623 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Suitability: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C8H5BrCl6

DETAILS

Sigma Aldrich - 33398

Legal Information
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