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1124-13-6 molecular structure
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(1R,2R)-cyclobutane-1,2-dicarboxylic acid

ChemBase ID: 152070
Molecular Formular: C6H8O4
Molecular Mass: 144.12532
Monoisotopic Mass: 144.04225874
SMILES and InChIs

SMILES:
C1C[C@H]([C@@H]1C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)[C@@H]1CC[C@H]1C(=O)O
InChI:
InChI=1S/C6H8O4/c7-5(8)3-1-2-4(3)6(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4-/m1/s1
InChIKey:
SUSAGCZZQKACKE-QWWZWVQMSA-N

Cite this record

CBID:152070 http://www.chembase.cn/molecule-152070.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R)-cyclobutane-1,2-dicarboxylic acid
IUPAC Traditional name
(1R,2R)-cyclobutane-1,2-dicarboxylic acid
Synonyms
trans-Cyclobutane-1,2-dicarboxylic acid
反式-环丁烷-1,2-二羧酸
CAS Number
1124-13-6
EC Number
214-392-8
MDL Number
MFCD00068260
Beilstein Number
3198993
PubChem SID
162246215
24857251
PubChem CID
10888028

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
28684 external link Add to cart Please log in.
Data Source Data ID
PubChem 10888028 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6182122  H Acceptors
H Donor LogD (pH = 5.5) -1.8614705 
LogD (pH = 7.4) -4.8100915  Log P 0.22376369 
Molar Refractivity 30.8838 cm3 Polarizability 12.281904 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
GU1680000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (T) expand Show data source
Empirical Formula (Hill Notation)
C6H8O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 28684 external link
Packaging
1 g in poly tube
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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