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108-85-0 molecular structure
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bromocyclohexane

ChemBase ID: 109500
Molecular Formular: C6H11Br
Molecular Mass: 163.05554
Monoisotopic Mass: 162.00441235
SMILES and InChIs

SMILES:
BrC1CCCCC1
Canonical SMILES:
BrC1CCCCC1
InChI:
InChI=1S/C6H11Br/c7-6-4-2-1-3-5-6/h6H,1-5H2
InChIKey:
AQNQQHJNRPDOQV-UHFFFAOYSA-N

Cite this record

CBID:109500 http://www.chembase.cn/molecule-109500.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bromocyclohexane
IUPAC Traditional name
bromocyclohexane
Synonyms
CYCLOHEXYL BROMIDE
Bromocyclohexane
cyclohexyl bromide
Bromocyclohexane
环己基溴
溴代环己烷
CAS Number
108-85-0
EC Number
203-622-2
MDL Number
MFCD00003819
Beilstein Number
1098373
Merck Index
142730
PubChem SID
24848205
162095263
PubChem CID
7960
Chemspider ID
7672
Wikipedia Title
Bromocyclohexane

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8207805  LogD (pH = 7.4) 2.8207805 
Log P 2.8207805  Molar Refractivity 35.31 cm3
Polarizability 13.763011 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)
Apperance
colorless liquid expand Show data source
Liquid expand Show data source
Melting Point
-57°C expand Show data source
Boiling Point
166-167 °C expand Show data source
166-167 °C(lit.) expand Show data source
166-167°C expand Show data source
Flash Point
145.4 °F expand Show data source
62.8 °C expand Show data source
62°C(143°F) expand Show data source
63 °C expand Show data source
Density
1.324 g/cm3 expand Show data source
1.324 g/mL at 25 °C(lit.) expand Show data source
1.335 expand Show data source
Refractive Index
1.4950 expand Show data source
n20/D 1.495 expand Show data source
n20/D 1.495(lit.) expand Show data source
Storage Warning
Air & Light Sensitive expand Show data source
RTECS
GU7171700 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥99.0% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C6H11Br expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 135194 external link
Packaging
1 kg in glass bottle
5, 100, 500 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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