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3307-41-3 molecular structure
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2-(3,4-dichlorophenoxy)propanoic acid

ChemBase ID: 260096
Molecular Formular: C9H8Cl2O3
Molecular Mass: 235.06402
Monoisotopic Mass: 233.98504948
SMILES and InChIs

SMILES:
C(=O)(C(Oc1cc(c(cc1)Cl)Cl)C)O
Canonical SMILES:
OC(=O)C(Oc1ccc(c(c1)Cl)Cl)C
InChI:
InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-6-2-3-7(10)8(11)4-6/h2-5H,1H3,(H,12,13)
InChIKey:
BIPAGODSEBNAJR-UHFFFAOYSA-N

Cite this record

CBID:260096 http://www.chembase.cn/molecule-260096.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,4-dichlorophenoxy)propanoic acid
IUPAC Traditional name
2-(3,4-dichlorophenoxy)propanoic acid
Synonyms
2-(3,4-dichlorophenoxy)propanoic acid
CAS Number
3307-41-3
MDL Number
MFCD03422223
PubChem SID
164316006
PubChem CID
18704

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-44869 external link Add to cart Please log in.
Data Source Data ID
PubChem 18704 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9407196  H Acceptors
H Donor LogD (pH = 5.5) 0.5541237 
LogD (pH = 7.4) -0.410808  Log P 3.0704114 
Molar Refractivity 52.7093 cm3 Polarizability 20.953379 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
125 - 127°C expand Show data source
Hydrophobicity(logP)
3.338 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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