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21120-91-2 molecular structure
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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 and InChIs

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

Cite this record

CBID:149436 http://www.chembase.cn/molecule-149436.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
21120-91-2
MDL Number
MFCD17976891
PubChem SID
24870555
162243601
PubChem CID
568591

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
469068 external link Add to cart Please log in.
Data Source Data ID
PubChem 568591 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8456388  LogD (pH = 7.4) 2.8456388 
Log P 2.8456388  Molar Refractivity 41.8882 cm3
Polarizability 15.856432 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
90 °C/10.5 mmHg(lit.) expand Show data source
Flash Point
204.8 °F expand Show data source
96 °C expand Show data source
Density
1.45 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.59(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C8H7Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 469068 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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