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80789-69-1 molecular structure
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1-(4-chlorophenyl)cyclopentane-1-carboxylic acid

ChemBase ID: 55983
Molecular Formular: C12H13ClO2
Molecular Mass: 224.68342
Monoisotopic Mass: 224.06040734
SMILES and InChIs

SMILES:
C1(C(=O)O)(c2ccc(cc2)Cl)CCCC1
Canonical SMILES:
OC(=O)C1(CCCC1)c1ccc(cc1)Cl
InChI:
InChI=1S/C12H13ClO2/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:
QJNFJEMGWIQMJT-UHFFFAOYSA-N

Cite this record

CBID:55983 http://www.chembase.cn/molecule-55983.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-chlorophenyl)cyclopentane-1-carboxylic acid
IUPAC Traditional name
1-(4-chlorophenyl)cyclopentane-1-carboxylic acid
Synonyms
1-(4-Chlorophenyl)cyclopentanecarboxylic acid
1-(4-Chlorophenyl)-1-cyclopentanecarboxylic acid
1-(4-氯苯基)-1-环戊烷甲酸
CAS Number
80789-69-1
EC Number
279-552-1
MDL Number
MFCD00001373
PubChem SID
24848501
162060746
PubChem CID
97447

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 97447 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.063008  H Acceptors
H Donor LogD (pH = 5.5) 2.29036 
LogD (pH = 7.4) 0.6176278  Log P 3.7394507 
Molar Refractivity 58.6457 cm3 Polarizability 23.033012 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
162-164 °C(lit.) expand Show data source
Storage Warning
IRRITANT 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
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Linear Formula
ClC6H4C5H8CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 141569 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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