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131468-33-2 molecular structure
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4,6-dichloro-N-(4-fluorophenyl)-1,3,5-triazin-2-amine

ChemBase ID: 95254
Molecular Formular: C9H5Cl2FN4
Molecular Mass: 259.0672032
Monoisotopic Mass: 257.98752976
SMILES and InChIs

SMILES:
n1c(nc(nc1Cl)Cl)Nc1ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)Nc1nc(Cl)nc(n1)Cl
InChI:
InChI=1S/C9H5Cl2FN4/c10-7-14-8(11)16-9(15-7)13-6-3-1-5(12)2-4-6/h1-4H,(H,13,14,15,16)
InChIKey:
GVFNRSSFMJILLU-UHFFFAOYSA-N

Cite this record

CBID:95254 http://www.chembase.cn/molecule-95254.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,6-dichloro-N-(4-fluorophenyl)-1,3,5-triazin-2-amine
IUPAC Traditional name
4,6-dichloro-N-(4-fluorophenyl)-1,3,5-triazin-2-amine
Synonyms
N2-(4-fluorophenyl)-4,6-dichloro-1,3,5-triazin-2-amine
4,6-Dichloro-N-(4-fluorophenyl)-1,3,5-triazin-2-amine
2,4-Dichloro-6-(4-fluorophenylamino)-1,3,5-triazine
2,4-二氯-6-(4-氟苯胺基)-1,3,5-三嗪
CAS Number
131468-33-2
MDL Number
MFCD00115403
PubChem SID
162081904
PubChem CID
2779451

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2779451 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.14305  H Acceptors
H Donor LogD (pH = 5.5) 3.9342463 
LogD (pH = 7.4) 3.9342387  Log P 3.9342465 
Molar Refractivity 62.1674 cm3 Polarizability 22.251705 Å3
Polar Surface Area 50.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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