(1r,3R,5S,7r)-1-bromo-3,5-dimethyladamantane

• ChemBase ID: 149990
• Molecular Formular: C12H19Br
• Molecular Mass: 243.18326
• Monoisotopic Mass: 242.06701261
• SMILES: C[C@@]12C[C@@H]3C[C@@](C1)(C[C@](C3)(C2)Br)C
• Canonical SMILES: C[C@]12C[C@H]3C[C@@](C1)(C)C[C@](C2)(C3)Br
• InChI: InChI=1S/C12H19Br/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8H2,1-2H3/t9-,10+,11-,12-
• InChIKey: QUCXLVDIVQWYJR-CDECOKDKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,3R,5S,7r)-1-bromo-3,5-dimethyladamantane
• IUPAC Traditional name: (1r,3R,5S,7r)-1-bromo-3,5-dimethyladamantane
• Synonyms: 1-Bromo-3,5-dimethyladamantane; 1-溴-3,5-二甲基金刚烷

Database IDs

• CAS Number: 941-37-7
• EC Number: 213-378-9
• MDL Number: MFCD00077197
• PubChem SID: 24851288; 162244152
• PubChem CID: 1268039

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7130108
• LogD (pH = 7.4): 3.7130108
• Log P: 3.7130108
• Molar Refractivity: 58.8628 cm^3
• Polarizability: 23.27011 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 201 °C(lit.)
• Flash Point: 109 °C; 228.2 °F
• Density: 1.224 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.52(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H19Br

DETAILS

Sigma Aldrich - 187844

Packaging
5, 25 g in glass bottle