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4286-99-1 molecular structure
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2-[4-chloro-2-(chloromethyl)phenoxy]acetic acid

ChemBase ID: 311907
Molecular Formular: C9H8Cl2O3
Molecular Mass: 235.06402
Monoisotopic Mass: 233.98504948
SMILES and InChIs

SMILES:
c1(c(OCC(=O)O)ccc(c1)Cl)CCl
Canonical SMILES:
ClCc1cc(Cl)ccc1OCC(=O)O
InChI:
InChI=1S/C9H8Cl2O3/c10-4-6-3-7(11)1-2-8(6)14-5-9(12)13/h1-3H,4-5H2,(H,12,13)
InChIKey:
YEMQCPPILNZOCE-UHFFFAOYSA-N

Cite this record

CBID:311907 http://www.chembase.cn/molecule-311907.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-chloro-2-(chloromethyl)phenoxy]acetic acid
IUPAC Traditional name
4-chloro-2-(chloromethyl)phenoxyacetic acid
Synonyms
[4-chloro-2-(chloromethyl)phenoxy]acetic acid
CAS Number
4286-99-1
MDL Number
MFCD02625861

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.19097802  LogD (pH = 7.4) -0.9636535 
Log P 2.4848447  Molar Refractivity 53.2775 cm3
Polarizability 20.873915 Å3 Polar Surface Area 46.53 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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