Home > Compound List > Compound details
214262-99-4 molecular structure
click picture or here to close

1-(4-fluorophenyl)cyclopentane-1-carboxylic acid

ChemBase ID: 251323
Molecular Formular: C12H13FO2
Molecular Mass: 208.2288232
Monoisotopic Mass: 208.08995788
SMILES and InChIs

SMILES:
C1(C(=O)O)(c2ccc(cc2)F)CCCC1
Canonical SMILES:
OC(=O)C1(CCCC1)c1ccc(cc1)F
InChI:
InChI=1S/C12H13FO2/c13-10-5-3-9(4-6-10)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,15)
InChIKey:
VVMRZYODYMBLRJ-UHFFFAOYSA-N

Cite this record

CBID:251323 http://www.chembase.cn/molecule-251323.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-fluorophenyl)cyclopentane-1-carboxylic acid
IUPAC Traditional name
1-(4-fluorophenyl)cyclopentane-1-carboxylic acid
Synonyms
1-(4-fluorophenyl)cyclopentanecarboxylic acid
CAS Number
214262-99-4
MDL Number
MFCD00800626
PubChem SID
164307233
PubChem CID
736133

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-21604 external link Add to cart Please log in.
Data Source Data ID
PubChem 736133 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.074318  H Acceptors
H Donor LogD (pH = 5.5) 1.8398339 
LogD (pH = 7.4) 0.16320288  Log P 3.2781081 
Molar Refractivity 54.0573 cm3 Polarizability 20.843227 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
166 - 168°C expand Show data source
Hydrophobicity(logP)
3.019 expand Show data source
Purity
95% 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