(1R,4S,7R)-7-bromobicyclo[2.2.1]hept-2-ene

• ChemBase ID: 152722
• Molecular Formular: C7H9Br
• Molecular Mass: 173.05036
• Monoisotopic Mass: 171.98876229
• SMILES: C1C[C@H]2C=C[C@@H]1[C@@H]2Br
• Canonical SMILES: Br[C@@H]1[C@H]2CC[C@@H]1C=C2
• InChI: InChI=1S/C7H9Br/c8-7-5-1-2-6(7)4-3-5/h1-2,5-7H,3-4H2/t5-,6+,7-
• InChIKey: XFPAUZYYSFLZRD-KVSKUHBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S,7R)-7-bromobicyclo[2.2.1]hept-2-ene
• IUPAC Traditional name: (1R,4S,7R)-7-bromobicyclo[2.2.1]hept-2-ene
• Synonyms: syn-7-Bromobicyclo[2.2.1]hept-2-ene; 顺式-7-溴双环[2.2.1]庚-2-烯

Database IDs

• CAS Number: 20047-65-8
• MDL Number: MFCD01862962
• Beilstein Number: 2039758
• PubChem SID: 24850101; 162246865
• PubChem CID: 12644178

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.28051
• LogD (pH = 7.4): 2.28051
• Log P: 2.28051
• Molar Refractivity: 38.9666 cm^3
• Polarizability: 14.623424 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.46 g/mL at 20 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC)
• Empirical Formula (Hill Notation): C7H9Br

DETAILS

Sigma Aldrich - 16478

Packaging
5 mL in glass bottle