Home > Compound List > Compound details
621-51-2 molecular structure
click picture or here to close

3-ethoxybenzoic acid

ChemBase ID: 25647
Molecular Formular: C9H10O3
Molecular Mass: 166.1739
Monoisotopic Mass: 166.06299418
SMILES and InChIs

SMILES:
C(=O)(c1cc(OCC)ccc1)O
Canonical SMILES:
CCOc1cccc(c1)C(=O)O
InChI:
InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChIKey:
DTFQMPQJMDEWKJ-UHFFFAOYSA-N

Cite this record

CBID:25647 http://www.chembase.cn/molecule-25647.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethoxybenzoic acid
IUPAC Traditional name
3-ethoxybenzoic acid
Synonyms
3-Ethoxybenzoic acid
3-Ethoxybenzoic acid
3-乙氧基苯甲酸
CAS Number
621-51-2
EC Number
210-690-7
MDL Number
MFCD00016517
Beilstein Number
509159
PubChem SID
160988954
24877590
PubChem CID
12126

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8386304  H Acceptors
H Donor LogD (pH = 5.5) 0.16507097 
LogD (pH = 7.4) -1.4142495  Log P 1.8299655 
Molar Refractivity 44.526 cm3 Polarizability 17.026386 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
135-137°C expand Show data source
136-140 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Linear Formula
C2H5OC6H4CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 528498 external link
Packaging
10 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