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583-23-3 molecular structure
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2-(2-chloro-4-methylphenoxy)acetic acid

ChemBase ID: 798087
Molecular Formular: C9H9ClO3
Molecular Mass: 200.61896
Monoisotopic Mass: 200.02402183
SMILES and InChIs

SMILES:
C(C(=O)O)Oc1c(cc(cc1)C)Cl
Canonical SMILES:
OC(=O)COc1ccc(cc1Cl)C
InChI:
InChI=1S/C9H9ClO3/c1-6-2-3-8(7(10)4-6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKey:
PNTSMIMYOILILJ-UHFFFAOYSA-N

Cite this record

CBID:798087 http://www.chembase.cn/molecule-798087.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-chloro-4-methylphenoxy)acetic acid
IUPAC Traditional name
2-chloro-4-methylphenoxyacetic acid
Synonyms
(2-Chloro-4-methyl-phenoxy)-acetic acid
CAS Number
583-23-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10347 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10347 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3500593  H Acceptors
H Donor LogD (pH = 5.5) 0.27577513 
LogD (pH = 7.4) -1.0039828  Log P 2.4110239 
Molar Refractivity 48.4518 cm3 Polarizability 18.923355 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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