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112748-46-6 molecular structure
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2,4-dichloro-6-(4-fluorophenoxy)-1,3,5-triazine

ChemBase ID: 99440
Molecular Formular: C9H4Cl2FN3O
Molecular Mass: 260.0519632
Monoisotopic Mass: 258.97154534
SMILES and InChIs

SMILES:
n1c(nc(nc1Cl)Cl)Oc1ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)Oc1nc(Cl)nc(n1)Cl
InChI:
InChI=1S/C9H4Cl2FN3O/c10-7-13-8(11)15-9(14-7)16-6-3-1-5(12)2-4-6/h1-4H
InChIKey:
AXBBKPROLZJRKM-UHFFFAOYSA-N

Cite this record

CBID:99440 http://www.chembase.cn/molecule-99440.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dichloro-6-(4-fluorophenoxy)-1,3,5-triazine
IUPAC Traditional name
2,4-dichloro-6-(4-fluorophenoxy)-1,3,5-triazine
Synonyms
2,4-Dichloro-6-(4-fluorophenoxy)-1,3,5-triazine
CAS Number
112748-46-6
MDL Number
MFCD00117397
PubChem SID
162085705
PubChem CID
2782796

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2782796 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.994608  LogD (pH = 7.4) 3.994608 
Log P 3.994608  Molar Refractivity 59.922 cm3
Polarizability 21.8989 Å3 Polar Surface Area 47.9 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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