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124276-89-7 molecular structure
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1-(4-iodophenyl)cyclopropane-1-carboxylic acid

ChemBase ID: 799078
Molecular Formular: C10H9IO2
Molecular Mass: 288.08173
Monoisotopic Mass: 287.96472753
SMILES and InChIs

SMILES:
C1(CC1)(C(=O)O)c1ccc(cc1)I
Canonical SMILES:
OC(=O)C1(CC1)c1ccc(cc1)I
InChI:
InChI=1S/C10H9IO2/c11-8-3-1-7(2-4-8)10(5-6-10)9(12)13/h1-4H,5-6H2,(H,12,13)
InChIKey:
AYSQTTPAFBLSKR-UHFFFAOYSA-N

Cite this record

CBID:799078 http://www.chembase.cn/molecule-799078.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-iodophenyl)cyclopropane-1-carboxylic acid
IUPAC Traditional name
1-(4-iodophenyl)cyclopropane-1-carboxylic acid
Synonyms
1-(4-iodophenyl)cyclopropanecarboxylic acid
CAS Number
124276-89-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O13275 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O13275 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 0.91267663 
LogD (pH = 7.4) -0.26742753  Log P 3.1752133 
Molar Refractivity 58.0014 cm3 Polarizability 22.69315 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 3.2156951 
H Acceptors

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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