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64798-35-2 molecular structure
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2-(3-chlorophenyl)-2-methylpropanoic acid

ChemBase ID: 50501
Molecular Formular: C10H11ClO2
Molecular Mass: 198.64614
Monoisotopic Mass: 198.04475727
SMILES and InChIs

SMILES:
C(C(=O)O)(c1cc(Cl)ccc1)(C)C
Canonical SMILES:
Clc1cccc(c1)C(C(=O)O)(C)C
InChI:
InChI=1S/C10H11ClO2/c1-10(2,9(12)13)7-4-3-5-8(11)6-7/h3-6H,1-2H3,(H,12,13)
InChIKey:
SFXNGYPSARMRKU-UHFFFAOYSA-N

Cite this record

CBID:50501 http://www.chembase.cn/molecule-50501.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-chlorophenyl)-2-methylpropanoic acid
IUPAC Traditional name
2-(3-chlorophenyl)-2-methylpropanoic acid
Synonyms
2-(3-Chlorophenyl)-2-methylpropanoic acid
2-(3-Chlorophenyl)-2-methylpropionic acid
CAS Number
64798-35-2
MDL Number
MFCD11036925
PubChem SID
162055264
PubChem CID
15582644

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15582644 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9840927  H Acceptors
H Donor LogD (pH = 5.5) 1.7892795 
LogD (pH = 7.4) 0.1459165  Log P 3.3140395 
Molar Refractivity 51.2459 cm3 Polarizability 20.083553 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
65 - 67°C expand Show data source
Hydrophobicity(logP)
2.835 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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