Home > Compound List > Compound details
41791-59-7 molecular structure
click picture or here to close

2-[(1-bromonaphthalen-2-yl)oxy]acetic acid

ChemBase ID: 21696
Molecular Formular: C12H9BrO3
Molecular Mass: 281.10206
Monoisotopic Mass: 279.97350615
SMILES and InChIs

SMILES:
c1(c2c(ccc1OCC(=O)O)cccc2)Br
Canonical SMILES:
OC(=O)COc1ccc2c(c1Br)cccc2
InChI:
InChI=1S/C12H9BrO3/c13-12-9-4-2-1-3-8(9)5-6-10(12)16-7-11(14)15/h1-6H,7H2,(H,14,15)
InChIKey:
KKZQQUCWIZZKDD-UHFFFAOYSA-N

Cite this record

CBID:21696 http://www.chembase.cn/molecule-21696.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1-bromonaphthalen-2-yl)oxy]acetic acid
IUPAC Traditional name
[(1-bromonaphthalen-2-yl)oxy]acetic acid
Synonyms
2-[(1-Bromo-2-naphthyl)oxy]acetic acid
(1-Bromo-naphthalen-2-yloxy)-acetic acid
CAS Number
41791-59-7
MDL Number
MFCD00453999
PubChem SID
160985003
PubChem CID
708235

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 708235 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0186036  H Acceptors
H Donor LogD (pH = 5.5) 0.6061957 
LogD (pH = 7.4) -0.42055446  Log P 3.0517871 
Molar Refractivity 62.6788 cm3 Polarizability 25.461895 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
158 - 160°C expand Show data source
Hydrophobicity(logP)
3.297 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