Home > Compound List > Compound details
105515-33-1 molecular structure
click picture or here to close

(2E)-3-(4-bromophenyl)prop-2-en-1-ol

ChemBase ID: 42282
Molecular Formular: C9H9BrO
Molecular Mass: 213.07116
Monoisotopic Mass: 211.98367691
SMILES and InChIs

SMILES:
C(=C\CO)/c1ccc(Br)cc1
Canonical SMILES:
OC/C=C/c1ccc(cc1)Br
InChI:
InChI=1S/C9H9BrO/c10-9-5-3-8(4-6-9)2-1-7-11/h1-6,11H,7H2/b2-1+
InChIKey:
DLEIRQMIYDUVBY-OWOJBTEDSA-N

Cite this record

CBID:42282 http://www.chembase.cn/molecule-42282.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(4-bromophenyl)prop-2-en-1-ol
IUPAC Traditional name
(2E)-3-(4-bromophenyl)prop-2-en-1-ol
Synonyms
3-(4-Bromophenyl)-2-propen-1-ol
CAS Number
105515-33-1
MDL Number
MFCD08056664
PubChem SID
162047045
PubChem CID
11183465

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11183465 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.622951  H Acceptors
H Donor LogD (pH = 5.5) 2.5845644 
LogD (pH = 7.4) 2.5845644  Log P 2.5845644 
Molar Refractivity 50.8153 cm3 Polarizability 19.04557 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
68 - 70 °C expand Show data source
68-70°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