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30530-44-0 molecular structure
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6-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

ChemBase ID: 100776
Molecular Formular: C9H8FN5
Molecular Mass: 205.1917232
Monoisotopic Mass: 205.0763735
SMILES and InChIs

SMILES:
n1c(nc(nc1N)N)c1ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)c1nc(N)nc(n1)N
InChI:
InChI=1S/C9H8FN5/c10-6-3-1-5(2-4-6)7-13-8(11)15-9(12)14-7/h1-4H,(H4,11,12,13,14,15)
InChIKey:
UPQUQQDAZPFXCH-UHFFFAOYSA-N

Cite this record

CBID:100776 http://www.chembase.cn/molecule-100776.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
IUPAC Traditional name
4'-fluorobenzoguanamine
Synonyms
2,4-Diamino-6-(4-fluorophenyl)-1,3,5-triazine
2,4-Diamino-6-(4-fluorophenyl)-1,3,5-triazine
2,4-氨基-6-(4-氟苯基)-1,3,5-三嗪
CAS Number
30530-44-0
MDL Number
MFCD00737286
PubChem SID
162087421
24881704
PubChem CID
11390103

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11390103 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.627402  H Acceptors
H Donor LogD (pH = 5.5) 1.3228747 
LogD (pH = 7.4) 1.9717399  Log P 1.9917711 
Molar Refractivity 67.4419 cm3 Polarizability 19.893261 Å3
Polar Surface Area 90.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
276-280 °C(lit.) expand Show data source
276-280°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C9H8FN5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 597570 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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