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72934-37-3 molecular structure
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1-(4-chlorophenyl)cyclopropane-1-carboxylic acid

ChemBase ID: 55982
Molecular Formular: C10H9ClO2
Molecular Mass: 196.63026
Monoisotopic Mass: 196.02910721
SMILES and InChIs

SMILES:
C1(CC1)(C(=O)O)c1ccc(cc1)Cl
Canonical SMILES:
OC(=O)C1(CC1)c1ccc(cc1)Cl
InChI:
InChI=1S/C10H9ClO2/c11-8-3-1-7(2-4-8)10(5-6-10)9(12)13/h1-4H,5-6H2,(H,12,13)
InChIKey:
YAHLWSGIQJATGG-UHFFFAOYSA-N

Cite this record

CBID:55982 http://www.chembase.cn/molecule-55982.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-chlorophenyl)cyclopropane-1-carboxylic acid
IUPAC Traditional name
1-(4-chlorophenyl)cyclopropane-1-carboxylic acid
Synonyms
1-(4-Chlorophenyl)cyclopropanecarboxylic acid
1-(4-Chlorophenyl)cyclopropanecarboxylic acid
1-(4-chlorophenyl)cyclopropane-1-carboxylic acid
1-(4-氯苯基)环丙烷羧酸
CAS Number
72934-37-3
EC Number
277-105-5
MDL Number
MFCD00001289
PubChem SID
162060745
PubChem CID
98606

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8022718  H Acceptors
H Donor LogD (pH = 5.5) 1.1503121 
LogD (pH = 7.4) -0.41102436  Log P 2.8503134 
Molar Refractivity 49.4437 cm3 Polarizability 19.366638 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
150 - 152°C expand Show data source
152-155°C expand Show data source
Hydrophobicity(logP)
2.471 expand Show data source
Storage Warning
IRRITANT 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
false 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
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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