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5438-19-7 molecular structure
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4-propoxybenzoic acid

ChemBase ID: 25649
Molecular Formular: C10H12O3
Molecular Mass: 180.20048
Monoisotopic Mass: 180.07864424
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)OCCC)O
Canonical SMILES:
CCCOc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C10H12O3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
InChIKey:
GDFUWFOCYZZGQU-UHFFFAOYSA-N

Cite this record

CBID:25649 http://www.chembase.cn/molecule-25649.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-propoxybenzoic acid
IUPAC Traditional name
4-propoxybenzoic acid
Synonyms
4-Propoxybenzoic acid
4-n-Propoxybenzoic acid
4-Propoxybenzoic acid
4-n-Propoxybenzoic acid
4-正丙氧基苯甲酸
CAS Number
5438-19-7
MDL Number
MFCD00013989
Beilstein Number
2208387
PubChem SID
160988956
24862649
PubChem CID
138500

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3625093  H Acceptors
H Donor LogD (pH = 5.5) 1.1862103 
LogD (pH = 7.4) -0.56412894  Log P 2.3524878 
Molar Refractivity 49.05 cm3 Polarizability 18.860773 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
144-146 °C(lit.) expand Show data source
145-147°C 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
Linear Formula
CH3CH2CH2OC6H4CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 366390 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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