Basic information
- Name:
Bicyclo[4.2.0]octa-1,3,5-triene,7-bromo-
- Superlist Name:
- 1-Bromobenzocyclobutene
- CAS No.:
21120-91-2
- Molecular Structure:
![Molecular Structure of 21120-91-2 (Bicyclo[4.2.0]octa-1,3,5-triene,7-bromo-)](http://www.lookchem.com/300w/2010/0620/21120-91-2.jpg)
- Formula:
- C8H7Br
- Molecular Weight:
- 181.03
- Synonyms:
- 7-Bromobicyclo[4.2.0]octa-1,3,5-triene;
- Density:
- 1.589 g/cm3
- Boiling Point:
- 220.3 °C at 760 mmHg
- Flash Point:
- 75.2 °C
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Specification
The 1-Bromobenzocyclobutene with the cas number 21120-91-2 is also called Bicyclo[4.2.0]octa-1,3,5-triene,7-bromo-. Both the systematic name and IUPAC name are 7-bromobicyclo[4.2.0]octa-1,3,5-triene. Its molecular formula is C8H7Br.
The properties of the chemical are: (1)ACD/LogP: 2.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.85; (4)ACD/LogD (pH 7.4): 2.85; (5)ACD/BCF (pH 5.5): 86.38; (6)ACD/BCF (pH 7.4): 86.38; (7)ACD/KOC (pH 5.5): 846.64; (8)ACD/KOC (pH 7.4): 846.64; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.642; (14)Molar Refractivity: 41.6 cm3; (15)Molar Volume: 115.1 cm3; (16)Polarizability: 16.49×10-24cm3; (17)Surface Tension: 48.1 dyne/cm; (18)Enthalpy of Vaporization: 43.82 kJ/mol ; (19)Vapour Pressure: 0.168 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: BrC2c1ccccc1C2
(2)InChI: InChI=1/C8H7Br/c9-8-5-6-3-1-2-4-7(6)8/h1-4,8H,5H2
(3)InChIKey: AYNXHFRDABNHRX-UHFFFAOYAS
