Home > Compound List > Compound details
67724-03-2 molecular structure
click picture or here to close

2-(4-aminophenoxy)benzoic acid

ChemBase ID: 42264
Molecular Formular: C13H11NO3
Molecular Mass: 229.23134
Monoisotopic Mass: 229.07389322
SMILES and InChIs

SMILES:
c1(C(=O)O)c(Oc2ccc(N)cc2)cccc1
Canonical SMILES:
Nc1ccc(cc1)Oc1ccccc1C(=O)O
InChI:
InChI=1S/C13H11NO3/c14-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)13(15)16/h1-8H,14H2,(H,15,16)
InChIKey:
QHUNNXCUJKOGMN-UHFFFAOYSA-N

Cite this record

CBID:42264 http://www.chembase.cn/molecule-42264.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-aminophenoxy)benzoic acid
IUPAC Traditional name
2-(4-aminophenoxy)benzoic acid
Synonyms
2-(4-Aminophenoxy)benzenecarboxylic acid
4-(2-Carboxyphenoxy)aniline
4-Amino-2'-carboxydiphenyl ether
2-(4-Aminophenoxy)benzoic acid
CAS Number
67724-03-2
MDL Number
MFCD06659583
PubChem SID
162047027
PubChem CID
2764338

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764338 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3810577  H Acceptors
H Donor LogD (pH = 5.5) 0.4445499 
LogD (pH = 7.4) -1.0175151  Log P 1.38067 
Molar Refractivity 64.2554 cm3 Polarizability 24.122295 Å3
Polar Surface Area 72.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
180 - 182 °C expand Show data source
180-182°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
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
>97% 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