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76287-49-5 molecular structure
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1-bromo-4-heptylbenzene

ChemBase ID: 79455
Molecular Formular: C13H19Br
Molecular Mass: 255.19396
Monoisotopic Mass: 254.06701261
SMILES and InChIs

SMILES:
Brc1ccc(cc1)CCCCCCC
Canonical SMILES:
CCCCCCCc1ccc(cc1)Br
InChI:
InChI=1S/C13H19Br/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11H,2-7H2,1H3
InChIKey:
YHKMTIJHJWYYAG-UHFFFAOYSA-N

Cite this record

CBID:79455 http://www.chembase.cn/molecule-79455.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-4-heptylbenzene
IUPAC Traditional name
1-bromo-4-heptylbenzene
Synonyms
1-(4-bromophenyl)heptane
4-n-Heptylbromobenzene
1-Bromo-4-n-heptylbenzene
1-溴-4-正庚基苯
CAS Number
76287-49-5
MDL Number
MFCD00061115
PubChem SID
162044218
PubChem CID
2775100

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775100 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.922832  LogD (pH = 7.4) 5.922832 
Log P 5.922832  Molar Refractivity 66.328 cm3
Polarizability 25.805 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
TSCA Listed
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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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