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134-11-2 molecular structure
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2-ethoxybenzoic acid

ChemBase ID: 21733
Molecular Formular: C9H10O3
Molecular Mass: 166.1739
Monoisotopic Mass: 166.06299418
SMILES and InChIs

SMILES:
c1(C(=O)O)c(OCC)cccc1
Canonical SMILES:
CCOc1ccccc1C(=O)O
InChI:
InChI=1S/C9H10O3/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChIKey:
XDZMPRGFOOFSBL-UHFFFAOYSA-N

Cite this record

CBID:21733 http://www.chembase.cn/molecule-21733.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethoxybenzoic acid
IUPAC Traditional name
2-ethoxybenzoic acid
Synonyms
O-Ethylsalicylic acid
2-Ethoxybenzoic acid
2-Ethoxybenzoic acid
2'-Carboxyphenetole
2-Ethoxybenzoic acid 98+%
o-ETHOXYBENZOIC ACID
2-乙氧基安息香酸
2-乙氧基苯甲酸
CAS Number
134-11-2
EC Number
205-130-3
MDL Number
MFCD00002438
Beilstein Number
2691039
PubChem SID
24848556
160985040
PubChem CID
67252
Chemspider ID
60586
Wikipedia Title
2-Ethoxybenzoic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7206285  H Acceptors
H Donor LogD (pH = 5.5) 0.051088534 
LogD (pH = 7.4) -1.4670792  Log P 1.8299655 
Molar Refractivity 44.526 cm3 Polarizability 17.028551 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
19°C expand Show data source
19.3-19.5 °C(lit.) expand Show data source
19-20°C expand Show data source
19-20°C expand Show data source
Boiling Point
174-175°C/15mm expand Show data source
174-176 °C/15 mmHg(lit.) expand Show data source
174-176°C/15mm expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
110 °C expand Show data source
230 °F expand Show data source
Density
1.10 g/ml expand Show data source
1.105 expand Show data source
1.105 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.540 expand Show data source
1.5400 expand Show data source
n20/D 1.54(lit.) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
IRRITANT expand Show data source
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
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/38 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
NFPA704
NFPA 704 diagram
1
2
0
expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (T) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
C2H5OC6H4CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05214299 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02157958 external link
Purity: 98%
1 ml = approx. 1.10 g
At room temperature this is usually a liquid although some crystals may be present.
Sigma Aldrich - 147494 external link
Packaging
10, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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