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51516-68-8 molecular structure
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5-amino-1-(3-chlorophenyl)-1H-pyrazole-4-carbonitrile

ChemBase ID: 115519
Molecular Formular: C10H7ClN4
Molecular Mass: 218.64238
Monoisotopic Mass: 218.03592392
SMILES and InChIs

SMILES:
n1(c(c(cn1)C#N)N)c1cc(Cl)ccc1
Canonical SMILES:
N#Cc1cnn(c1N)c1cccc(c1)Cl
InChI:
InChI=1S/C10H7ClN4/c11-8-2-1-3-9(4-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2
InChIKey:
VRKRSWGTAMOYEV-UHFFFAOYSA-N

Cite this record

CBID:115519 http://www.chembase.cn/molecule-115519.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-1-(3-chlorophenyl)-1H-pyrazole-4-carbonitrile
IUPAC Traditional name
5-amino-1-(3-chlorophenyl)pyrazole-4-carbonitrile
Synonyms
5-Amino-1-(3-chlorophenyl)-4-cyano-1H-pyrazole
5-amino-1-(3-chlorophenyl)-1H-pyrazole-4-carbonitrile
5-Amino-1-(3-chlorophenyl)-1H-pyrazole-4-carbonitrile
5-氨基-1-(3-氯苯基)-1H-吡唑-4-甲腈
5-氨基-1-(3-氯苯基)-1H-吡唑-4-腈
CAS Number
51516-68-8
MDL Number
MFCD00128298
PubChem SID
162100373
24884420
PubChem CID
734496

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.779424  LogD (pH = 7.4) 1.7795684 
Log P 1.7795702  Molar Refractivity 58.8998 cm3
Polarizability 22.246136 Å3 Polar Surface Area 67.63 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
183-187 °C expand Show data source
183-187°C expand Show data source
Partition Coefficient
1.556 expand Show data source
Hydrophobicity(logP)
2.095 expand Show data source
European Hazard Symbols
X expand Show data source
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
22-37/38-41 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-36/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H302-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C10H7ClN4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 659363 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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