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4514-53-8 molecular structure
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6-(4-chlorophenyl)-1,3,5-triazine-2,4-diamine

ChemBase ID: 91899
Molecular Formular: C9H8ClN5
Molecular Mass: 221.64632
Monoisotopic Mass: 221.04682296
SMILES and InChIs

SMILES:
n1c(nc(nc1N)N)c1ccc(cc1)Cl
Canonical SMILES:
Clc1ccc(cc1)c1nc(N)nc(n1)N
InChI:
InChI=1S/C9H8ClN5/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:
ZHMAVICRSKFCFD-UHFFFAOYSA-N

Cite this record

CBID:91899 http://www.chembase.cn/molecule-91899.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(4-chlorophenyl)-1,3,5-triazine-2,4-diamine
IUPAC Traditional name
4'-chlorobenzoguanamine
Synonyms
6-(4-Chlorophenyl)-1,3,5-triazine-2,4-diamine
6-(4-Chlorophenyl)-2,4-diamino-1,3,5-triazine 97%
2,4-Diamino-6-(4-chlorophenyl)-1,3,5-triazine
2,4-二氨基-6-(4-氯苯基)-1,3,5-三嗪
CAS Number
4514-53-8
MDL Number
MFCD00124382
PubChem SID
162078597
24881376
PubChem CID
20612

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20612 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.623685  H Acceptors
H Donor LogD (pH = 5.5) 1.7835556 
LogD (pH = 7.4) 2.3913503  Log P 2.4089885 
Molar Refractivity 72.0303 cm3 Polarizability 22.086298 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
248-252 °C(lit.) expand Show data source
250-252°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 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
H302-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
97% expand Show data source
Empirical Formula (Hill Notation)
C9H8ClN5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 592188 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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