7-bromobicyclo[4.2.0]octa-1,3,5-triene

• ChemBase ID: 149436
• Molecular Formular: C8H7Br
• Molecular Mass: 183.04518
• Monoisotopic Mass: 181.97311222
• SMILES: c1ccc2c(c1)CC2Br
• Canonical SMILES: BrC1Cc2c1cccc2
• InChI: InChI=1S/C8H7Br/c9-8-5-6-3-1-2-4-7(6)8/h1-4,8H,5H2
• InChIKey: AYNXHFRDABNHRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromobicyclo[4.2.0]octa-1,3,5-triene
• IUPAC Traditional name: 7-bromobicyclo[4.2.0]octa-1,3,5-triene
• Synonyms: 1-Bromobenzocyclobutene; 1-溴苯并环丁烯

Database IDs

• CAS Number: 21120-91-2
• MDL Number: MFCD17976891
• PubChem SID: 24870555; 162243601
• PubChem CID: 568591

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8456388
• LogD (pH = 7.4): 2.8456388
• Log P: 2.8456388
• Molar Refractivity: 41.8882 cm^3
• Polarizability: 15.856432 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90 °C/10.5 mmHg(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 1.45 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.59(lit.)

Safety Information

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

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H7Br

DETAILS

Sigma Aldrich - 469068

Packaging
1 g in glass bottle
250 mg in glass bottle