5-Amino-1-(3-chlorophenyl)-1H-pyrazole-4-carbonitrile
Basic information
- CAS
51516-68-8- Standard SMILES
N#Cc1cnn(-c2cccc(Cl)c2)c1N- InChIKey
VRKRSWGTAMOYEV-UHFFFAOYSA-N- Molecular formula
- C10H7ClN4
- Average molar mass
- 218.64 g/mol
- Monoisotopic mass
- 218.0359239
Names & identifiers
- Preferred name
- 5-Amino-1-(3-chlorophenyl)-1H-pyrazole-4-carbonitrile
- IUPAC
- 5-amino-1-(3-chlorophenyl)pyrazole-4-carbonitrile
- English name
- 5-Amino-1-(3-chlorophenyl)-1H-pyrazole-&
- Molecular formula
- C10H7ClN4
- Molecular weight
- 218.64
Names & synonyms
5-Amino-1-(3-chlorophenyl)-1H-pyrazole-4-carbonitrile51516-68-8DTXSID60352714RefChem:101897DTXCID90303779621-210-45-amino-1-(3-chlorophenyl)pyrazole-4-carbonitrileMFCD00128298MLS000770152SCHEMBL1143393CHEMBL1894381HMS2679N12
Show more names
5-Amino-1-(3-chlorophenyl)5-aMino-1-(3-chlorophenyl)-1H-pyrazple-4-carbonitrile1H-Pyrazole-4-carbonitrile, 5-amino-1-(3-chlorophenyl)-5-amino-1 - (3-chlorophenyl) - 1h-pyrazole-4-methylnitrile5-Amino-1-(3-chlorophenyl)-1H<
5-Amino-1-(3-chlorphenyl)-1H-pyrazol-4-carbonitrilF2135-08805-Amino-1-(3-chlorophenyl)-1H-pyrazole-&AMY11947SMSSF-0017336SBB028433AKOS000260090CCG-235720
Database identifiers
- CAS
51516-68-8- PubChem CID
- 734496
- DTXSID
DTXSID60352714- ChEMBL
CHEMBL1894381- EC Number
- 621-210-4
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 67.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 274
Experimental & physicochemical properties
Solubility30.6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 183 · 183-187 °C
- Boiling point
- 438.5 · 438.5±40.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- solid
- pka
- -1.09 · -1.09±0.10(Predicted)
- Appearance
- Off-white to light yellow Solid
- 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
- SMILES
- Nc1c(cnn1-c2cccc(Cl)c2)C#N
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06,GHS05,GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- risk_code
- 22-37/38-41
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS05,GHS07
- hazard_code
- Xn
- safety_code
- 26-36/39
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H318-H335-H301-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P305+P351+P338-P280a-P301+P310a-P405-P501a
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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