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87392-05-0 molecular structure
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(2R)-oxolane-2-carboxylic acid

ChemBase ID: 2755
Molecular Formular: C5H8O3
Molecular Mass: 116.11522
Monoisotopic Mass: 116.04734412
SMILES and InChIs

SMILES:
OC(=O)[C@H]1CCCO1
Canonical SMILES:
OC(=O)[C@H]1CCCO1
InChI:
InChI=1S/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/t4-/m1/s1
InChIKey:
UJJLJRQIPMGXEZ-SCSAIBSYSA-N

Cite this record

CBID:2755 http://www.chembase.cn/molecule-2755.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-oxolane-2-carboxylic acid
IUPAC Traditional name
(2R)-oxolane-2-carboxylic acid
Synonyms
(2R)-oxolane-2-carboxylic acid
Tetrahydrofuran-2-Carboxylic Acid
(R)-(+)-2-Tetrahydrofuroic acid
(R)-(+)-Tetrahydro-2-furoic acid
(R)-(+)-2-四氢糠酸
(R)-(+)-2-四氢呋喃酸
CAS Number
87392-05-0
MDL Number
MFCD00211271
Beilstein Number
4658739
PubChem SID
160966203
46507044
24871607
PubChem CID
2734707

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 3.8262095  H Acceptors
H Donor LogD (pH = 5.5) -1.4565991 
LogD (pH = 7.4) -3.029863  Log P 0.2202865 
Molar Refractivity 26.3834 cm3 Polarizability 10.524128 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -0.03  LOG S 0.5 
Solubility (Water) 3.64e+02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
128-129 °C/13 mmHg(lit.) expand Show data source
244°C expand Show data source
Flash Point
113 °C expand Show data source
139°C(282°F) expand Show data source
235.4 °F expand Show data source
Density
1.209 g/mL at 25 °C(lit.) expand Show data source
1.213 expand Show data source
Refractive Index
1.4600 expand Show data source
n20/D 1.46(lit.) expand Show data source
Optical Rotation
[α]23/D +4°, c = 1 in methanol expand Show data source
+4 (c=1 in methanol) expand Show data source
Hydrophobicity(logP)
0.052 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
UN3265 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
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
22-34 expand Show data source
34 expand Show data source
Safety Statements
26-36/37/39-45 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
H302-H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 3 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
98+%, ee 98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C5H8O3 expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Sigma Aldrich Sigma Aldrich
DrugBank - DB03051 external link
Drug information: experimental
Sigma Aldrich - 479292 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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