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1086386-05-1 molecular structure
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3-(4-chloro-3-methylphenyl)propanoic acid

ChemBase ID: 297120
Molecular Formular: C10H11ClO2
Molecular Mass: 198.64614
Monoisotopic Mass: 198.04475727
SMILES and InChIs

SMILES:
Cc1cc(ccc1Cl)CCC(=O)O
Canonical SMILES:
OC(=O)CCc1ccc(c(c1)C)Cl
InChI:
InChI=1S/C10H11ClO2/c1-7-6-8(2-4-9(7)11)3-5-10(12)13/h2,4,6H,3,5H2,1H3,(H,12,13)
InChIKey:
PCLIPGMIRVJYFB-UHFFFAOYSA-N

Cite this record

CBID:297120 http://www.chembase.cn/molecule-297120.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-chloro-3-methylphenyl)propanoic acid
IUPAC Traditional name
3-(4-chloro-3-methylphenyl)propanoic acid
Synonyms
3-(4-Chloro-3-methylphenyl)propionic acid
CAS Number
1086386-05-1
MDL Number
MFCD11655590
PubChem SID
180682651
PubChem CID
46741400

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 46741400 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2139783  H Acceptors
H Donor LogD (pH = 5.5) 1.8675634 
LogD (pH = 7.4) 0.14913192  Log P 3.173029 
Molar Refractivity 51.8126 cm3 Polarizability 20.010082 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
88-92°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
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
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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