Home > Compound List > Compound details
935-13-7 molecular structure
click picture or here to close

3-(furan-2-yl)propanoic acid

ChemBase ID: 14151
Molecular Formular: C7H8O3
Molecular Mass: 140.13662
Monoisotopic Mass: 140.04734412
SMILES and InChIs

SMILES:
c1(CCC(=O)O)ccco1
Canonical SMILES:
OC(=O)CCc1ccco1
InChI:
InChI=1S/C7H8O3/c8-7(9)4-3-6-2-1-5-10-6/h1-2,5H,3-4H2,(H,8,9)
InChIKey:
XLTJXJJMUFDQEZ-UHFFFAOYSA-N

Cite this record

CBID:14151 http://www.chembase.cn/molecule-14151.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(furan-2-yl)propanoic acid
IUPAC Traditional name
3-furan-2-yl-propionic acid
Synonyms
3-(furan-2-yl)propanoic acid
3-Furan-2-yl-propionic acid
2-(2-Carboxyethyl)furan
Furfurylacetic acid
3-(Fur-2-yl)propanoic acid
2-Furanpropanoic acid
2-Furanpropionic acid
3-(2-Furyl)propionic acid
3-(2-furyl)propanoic acid
2-呋喃丙酸
3-(2-呋喃)丙酸
CAS Number
935-13-7
EC Number
213-298-4
MDL Number
MFCD00005346
PubChem SID
24884939
160977458
PubChem CID
70286

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.11345  H Acceptors
H Donor LogD (pH = 5.5) -0.44101125 
LogD (pH = 7.4) -2.1305342  Log P 0.9599019 
Molar Refractivity 34.5115 cm3 Polarizability 13.292394 Å3
Polar Surface Area 50.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
56 - 58°C expand Show data source
56-60 °C expand Show data source
56-60°C expand Show data source
56-60°C expand Show data source
Boiling Point
229°C expand Show data source
Hydrophobicity(logP)
1.079 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Corrosive/Keep Cold 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
37/38-41 expand Show data source
Safety Statements
26-37 expand Show data source
26-39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C7H8O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 667730 external link
Packaging
5 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