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27976-27-8 molecular structure
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(6-bromohexyl)benzene

ChemBase ID: 91989
Molecular Formular: C12H17Br
Molecular Mass: 241.16738
Monoisotopic Mass: 240.05136254
SMILES and InChIs

SMILES:
BrCCCCCCc1ccccc1
Canonical SMILES:
BrCCCCCCc1ccccc1
InChI:
InChI=1S/C12H17Br/c13-11-7-2-1-4-8-12-9-5-3-6-10-12/h3,5-6,9-10H,1-2,4,7-8,11H2
InChIKey:
RAOLIGFNQJMMKW-UHFFFAOYSA-N

Cite this record

CBID:91989 http://www.chembase.cn/molecule-91989.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6-bromohexyl)benzene
IUPAC Traditional name
(6-bromohexyl)benzene
Synonyms
(6-Bromohexyl)benzene
1-Bromo-6-phenylhexane 98%
6-Phenyl-n-hexyl bromide
1-Bromo-6-phenylhexane
1-(6-Bromohexyl)benzene
1-溴-6-苯基己烷
CAS Number
27976-27-8
MDL Number
MFCD00236022
Beilstein Number
2207649
PubChem SID
162078687
PubChem CID
561788

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 561788 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.812919  LogD (pH = 7.4) 4.812919 
Log P 4.812919  Molar Refractivity 62.0674 cm3
Polarizability 23.874388 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
115-118°C/6mm expand Show data source
Refractive Index
1.5295 expand Show data source
Storage Warning
Irritant expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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