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20600-29-7 molecular structure
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1-bromo-3-(phenoxymethyl)benzene

ChemBase ID: 101453
Molecular Formular: C13H11BrO
Molecular Mass: 263.12984
Monoisotopic Mass: 261.99932697
SMILES and InChIs

SMILES:
O(Cc1cc(Br)ccc1)c1ccccc1
Canonical SMILES:
Brc1cccc(c1)COc1ccccc1
InChI:
InChI=1S/C13H11BrO/c14-12-6-4-5-11(9-12)10-15-13-7-2-1-3-8-13/h1-9H,10H2
InChIKey:
ZTDWIISWPAVUOU-UHFFFAOYSA-N

Cite this record

CBID:101453 http://www.chembase.cn/molecule-101453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3-(phenoxymethyl)benzene
IUPAC Traditional name
1-bromo-3-(phenoxymethyl)benzene
Synonyms
1-bromo-3-(phenoxymethyl)benzene
CAS Number
20600-29-7
MDL Number
MFCD07782514
PubChem SID
162086778
PubChem CID
18525915

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525915 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3088  LogD (pH = 7.4) 4.3088 
Log P 4.3088  Molar Refractivity 64.7566 cm3
Polarizability 25.12304 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
4.692 expand Show data source
Purity
95% expand Show data source
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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