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80199-92-4 molecular structure
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1-(benzyloxy)-4-(3-bromopropoxy)benzene

ChemBase ID: 43919
Molecular Formular: C16H17BrO2
Molecular Mass: 321.20898
Monoisotopic Mass: 320.04119178
SMILES and InChIs

SMILES:
O(c1ccc(cc1)OCCCBr)Cc1ccccc1
Canonical SMILES:
BrCCCOc1ccc(cc1)OCc1ccccc1
InChI:
InChI=1S/C16H17BrO2/c17-11-4-12-18-15-7-9-16(10-8-15)19-13-14-5-2-1-3-6-14/h1-3,5-10H,4,11-13H2
InChIKey:
GZQOBERZNSEHFJ-UHFFFAOYSA-N

Cite this record

CBID:43919 http://www.chembase.cn/molecule-43919.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(benzyloxy)-4-(3-bromopropoxy)benzene
IUPAC Traditional name
1-(benzyloxy)-4-(3-bromopropoxy)benzene
Synonyms
1-(Benzyloxy)-4-(3-bromopropoxy)benzene
CAS Number
80199-92-4
MDL Number
MFCD08689778
PubChem SID
162048682
PubChem CID
11110031

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11110031 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.292321  LogD (pH = 7.4) 4.292321 
Log P 4.292321  Molar Refractivity 80.7892 cm3
Polarizability 31.233303 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
61 - 63 °C expand Show data source
61-63°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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