Home > Compound List > Compound details
2305-32-0 molecular structure
click picture or here to close

(1R,2R)-cyclohexane-1,2-dicarboxylic acid

ChemBase ID: 110307
Molecular Formular: C8H12O4
Molecular Mass: 172.17848
Monoisotopic Mass: 172.07355886
SMILES and InChIs

SMILES:
OC(=O)[C@@H]1CCCC[C@H]1C(=O)O
Canonical SMILES:
OC(=O)[C@@H]1CCCC[C@H]1C(=O)O
InChI:
InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1
InChIKey:
QSAWQNUELGIYBC-PHDIDXHHSA-N

Cite this record

CBID:110307 http://www.chembase.cn/molecule-110307.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R)-cyclohexane-1,2-dicarboxylic acid
IUPAC Traditional name
(1R,2R)-cyclohexane-1,2-dicarboxylic acid
Synonyms
trans-Hexahydrophthalic acid
trans-1,2-Cyclohexanedicarboxylic acid
(1R,2R)-Cyclohexane-1,2-dicarboxylic acid
trans-cyclohexane-1,2-dicarboxylic acid
ENDOXO-HEXAHYDROPHTHALIC ACID
反-1,2-环己二甲酸
(1R,2R)-环己烷-1,2-二羧酸
CAS Number
2305-32-0
46022-05-3
EC Number
218-975-8
MDL Number
MFCD00062973
MFCD00001464
Beilstein Number
3200609
PubChem SID
162095968
PubChem CID
720895

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8924077  H Acceptors
H Donor LogD (pH = 5.5) -0.6280815 
LogD (pH = 7.4) -3.563488  Log P 1.112901 
Molar Refractivity 40.0858 cm3 Polarizability 15.894539 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
184 - 186°C expand Show data source
220-221°C expand Show data source
Hydrophobicity(logP)
0.876 expand Show data source
RTECS
GU9065000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
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
Purity
95% expand Show data source
98% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05214506 external link
MP Biomedicals Rare Chemical collection

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