Home > Compound List > Compound details
13320-48-4 molecular structure
click picture or here to close

4-(4-bromophenoxy)phenol

ChemBase ID: 141137
Molecular Formular: C12H9BrO2
Molecular Mass: 265.10266
Monoisotopic Mass: 263.97859153
SMILES and InChIs

SMILES:
c1cc(ccc1O)Oc1ccc(cc1)Br
Canonical SMILES:
Oc1ccc(cc1)Oc1ccc(cc1)Br
InChI:
InChI=1S/C12H9BrO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H
InChIKey:
HMBBTPMHPQGJMR-UHFFFAOYSA-N

Cite this record

CBID:141137 http://www.chembase.cn/molecule-141137.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-bromophenoxy)phenol
IUPAC Traditional name
4-(4-bromophenoxy)phenol
Synonyms
4-(4-Bromophenoxy)phenol
4-(4-溴苯氧基)苯酚
CAS Number
13320-48-4
MDL Number
MFCD08446910
PubChem SID
162235372
PubChem CID
15561966

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
695351 external link Add to cart Please log in.
Data Source Data ID
PubChem 15561966 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.695961  H Acceptors
H Donor LogD (pH = 5.5) 3.9386928 
LogD (pH = 7.4) 3.9365413  Log P 3.9387202 
Molar Refractivity 61.9025 cm3 Polarizability 24.005838 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
73-78 °C expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
36-43-51/53 expand Show data source
Safety Statements
26-36/37-61 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H319-H334-H411 expand Show data source
GHS Precautionary statements
P261-P273-P305 + P351 + P338-P342 + P311 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C12H9BrO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 695351 external link
Packaging
5, 25 g in glass bottle

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