(1S,2S,4R)-2-bromobicyclo[2.2.1]heptane

• ChemBase ID: 150490
• Molecular Formular: C7H11Br
• Molecular Mass: 175.06624
• Monoisotopic Mass: 174.00441235
• SMILES: C1C[C@H]2C[C@@H]1C[C@@H]2Br
• Canonical SMILES: Br[C@H]1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C7H11Br/c8-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2/t5-,6+,7+/m1/s1
• InChIKey: QXYOAWHKJRWNID-VQVTYTSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4R)-2-bromobicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,2S,4R)-2-bromobicyclo[2.2.1]heptane
• Synonyms: exo-2-Bromobicyclo[2.2.1]heptane; exo-2-Bromonorbornane; 外-2-溴二环[2.2.1]庚烷; 外-2-溴代降莰烷

Database IDs

• CAS Number: 2534-77-2
• EC Number: 219-798-9
• MDL Number: MFCD00167578
• PubChem SID: 24891995; 162244651
• PubChem CID: 6560260

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.564478
• LogD (pH = 7.4): 2.564478
• Log P: 2.564478
• Molar Refractivity: 37.927 cm^3
• Polarizability: 14.876824 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82 °C/29 mmHg(lit.)
• Flash Point: 140 °F; 60 °C
• Density: 1.363 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5148(lit.)

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H11Br

DETAILS

Sigma Aldrich - B74666

Packaging
10 g in glass bottle