Home > Compound List > Compound details
49708-81-8 molecular structure
click picture or here to close

4-(4-chlorophenyl)cyclohexane-1-carboxylic acid

ChemBase ID: 287431
Molecular Formular: C13H15ClO2
Molecular Mass: 238.71
Monoisotopic Mass: 238.0760574
SMILES and InChIs

SMILES:
O=C(C1CCC(c2ccc(Cl)cc2)CC1)O
Canonical SMILES:
OC(=O)C1CCC(CC1)c1ccc(cc1)Cl
InChI:
InChI=1S/C13H15ClO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h5-9,11H,1-4H2,(H,15,16)
InChIKey:
NXXDIEYTMQYWJU-UHFFFAOYSA-N

Cite this record

CBID:287431 http://www.chembase.cn/molecule-287431.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-chlorophenyl)cyclohexane-1-carboxylic acid
IUPAC Traditional name
4-(4-chlorophenyl)cyclohexane-1-carboxylic acid
Synonyms
trans-4-(4-Chlorophenyl)cyclohexane-1-carboxylic acid
4-(4-Chlorophenyl)cyclohexanecarboxylic acid
反式-4-(4-氯苯基)环己基-1-羧酸
CAS Number
49708-81-8
95233-37-7
MDL Number
MFCD00665919
MFCD06797626
PubChem SID
180672962
PubChem CID
2735792

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735792 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3483033  H Acceptors
H Donor LogD (pH = 5.5) 2.7355494 
LogD (pH = 7.4) 0.98771876  Log P 3.9150243 
Molar Refractivity 63.2943 cm3 Polarizability 24.79379 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
249-254°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
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

DETAILS

DETAILS

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