1-Bromo-3-methyladamantane
Properties
- Molecular formula
- C11H17Br
- Molar mass
- 229.16 g/mol
- Exact mass
- 228.0514 Da
- logP
- 3.74Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 0
- Rotatable bonds
- 0
Hazards
Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Identifiers
CAS number
702-77-2SMILES
CC12CC3CC(C1)CC(C3)(C2)BrInChIKey
MXAYGTASSPYUJB-UHFFFAOYSA-NInChI
InChI=1S/C11H17Br/c1-10-3-8-2-9(4-10)6-11(12,5-8)7-10/h8-9H,2-7H2,1H3Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 2.24 (d, J = 7.0 Hz, 4H), 2.24 (s, 2H), 1.43 (m, J = 7.0 Hz, 4H), 1.43 (m, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 2H), 0.86 (s, 3H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 62.0, 58.9, 50.9, 48.9, 44.9, 40.9, 37.9, 24.3.[M + H]+
[M + H]+ Calcd for C11H18Br 229.0586[M + Na]+
[M + Na]+ Calcd for C11H17BrNa 251.0406[M − H]−
[M − H]− Calcd for C11H16Br 227.0441Elemental analysis
Anal. Calcd for C11H17Br: C, 57.65; H, 7.48.Weigh it out
Type any one amount. The others follow from the molar mass.
Work with 1-Bromo-3-methyladamantane
Similar compounds
1,3-Dibromoadamantane876-53-968 % similar
1-Bromo-3,5-dimethyladamantane941-37-765 % similar
1,3-Dimethyladamantane702-79-465 % similar
1,3,5-Tribromoadamantane707-34-650 % similar
1-Bromoadamantane768-90-150 % similar
1-Bromo-3,5,7-trimethyladamantane53398-55-348 % similar
1,3,5-Trimethyladamantane707-35-744 % similar
3-Bromoadamantane-1-carboxylic acid21816-08-043 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.