Home > Compound List > Compound details
400825-71-0 molecular structure
click picture or here to close

{4-[(4-bromophenyl)methoxy]phenyl}methanol

ChemBase ID: 40287
Molecular Formular: C14H13BrO2
Molecular Mass: 293.15582
Monoisotopic Mass: 292.00989166
SMILES and InChIs

SMILES:
O(c1ccc(cc1)CO)Cc1ccc(Br)cc1
Canonical SMILES:
OCc1ccc(cc1)OCc1ccc(cc1)Br
InChI:
InChI=1S/C14H13BrO2/c15-13-5-1-12(2-6-13)10-17-14-7-3-11(9-16)4-8-14/h1-8,16H,9-10H2
InChIKey:
OTVMJMAYIKRTIB-UHFFFAOYSA-N

Cite this record

CBID:40287 http://www.chembase.cn/molecule-40287.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[(4-bromophenyl)methoxy]phenyl}methanol
IUPAC Traditional name
{4-[(4-bromophenyl)methoxy]phenyl}methanol
Synonyms
{4-[(4-Bromobenzyl)oxy]phenyl}methanol
CAS Number
400825-71-0
MDL Number
MFCD02091004
PubChem SID
162045050
PubChem CID
737492

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 737492 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.0197  H Acceptors
H Donor LogD (pH = 5.5) 3.5414505 
LogD (pH = 7.4) 3.5414505  Log P 3.5414505 
Molar Refractivity 71.5725 cm3 Polarizability 27.609516 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
115 - 117 °C expand Show data source
115-117°C expand Show data source
Storage Warning
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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle