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6294-40-2 molecular structure
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1-bromo-4-methylcyclohexane

ChemBase ID: 301917
Molecular Formular: C7H13Br
Molecular Mass: 177.08212
Monoisotopic Mass: 176.02006242
SMILES and InChIs

SMILES:
CC1CCC(CC1)Br
Canonical SMILES:
CC1CCC(CC1)Br
InChI:
InChI=1S/C7H13Br/c1-6-2-4-7(8)5-3-6/h6-7H,2-5H2,1H3
InChIKey:
RLOHLPHAOHGRNM-UHFFFAOYSA-N

Cite this record

CBID:301917 http://www.chembase.cn/molecule-301917.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-4-methylcyclohexane
IUPAC Traditional name
1-bromo-4-methylcyclohexane
Synonyms
4-Methylcyclohexyl bromide
1-Bromo-4-methylcyclohexane, cis + trans
1-溴-4-甲基环己烷, cis + trans
CAS Number
6294-40-2
EC Number
228-559-8
MDL Number
MFCD00014282
Beilstein Number
1900954

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1077998  LogD (pH = 7.4) 3.1077998 
Log P 3.1077998  Molar Refractivity 39.8586 cm3
Polarizability 15.573501 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
94-96°C/50mm expand Show data source
Density
1.262 expand Show data source
Refractive Index
1.4880 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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