bromo[(1r,3R,5S,7r)-3,5-dimethyladamantan-1-yl]zinc

• ChemBase ID: 136874
• Molecular Formular: C12H19BrZn
• Molecular Mass: 308.56326
• Monoisotopic Mass: 305.99615461
• SMILES: C[C@@]12C[C@@H]3C[C@@](C1)(C[C@](C3)(C2)[Zn]Br)C
• Canonical SMILES: Br[Zn][C@]12C[C@@H]3C[C@@](C2)(C[C@@](C1)(C3)C)C
• InChI: InChI=1S/C12H19.BrH.Zn/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11;;/h9H,3-8H2,1-2H3;1H;/q;;+1/p-1/t9-,11-,12+
• InChIKey: ZQRKFVPDVALQKB-NVXRXPOXSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bromo[(1r,3R,5S,7r)-3,5-dimethyladamantan-1-yl]zinc
• IUPAC Traditional name: bromo[(1r,3R,5S,7r)-3,5-dimethyladamantan-1-yl]zinc
• Synonyms: 3,5-Dimethyl-1-adamantylzinc bromide solution; 3,5-二甲基-1-金刚烷溴化锌 溶液

Database IDs

• CAS Number: 312692-99-2
• MDL Number: MFCD01311322
• PubChem SID: 24873197; 162231141
• PubChem CID: 71310000

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0961
• LogD (pH = 7.4): 3.0961
• Log P: 3.0961
• Molar Refractivity: 58.9989 cm^3
• Polarizability: 26.650095 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65 °C
• Flash Point: 1 °F; -17 °C

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 2056
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 14-19-22-36/37/38
• Safety Statements: 16-26-33-36
• RID/ADR: UN 2056 3/PG 2

Product Information

• Concentration: 0.5 M in THF
• Empirical Formula (Hill Notation): C12H19BrZn

DETAILS

Sigma Aldrich - 498432

Legal Information
Product of Rieke® Metals, Inc.
Rieke is a registered trademark of Rieke Metals, Inc.