3-(4-chlorophenyl)-1H-pyrazole
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Basic information
- CAS
59843-58-2- Standard SMILES
Clc1ccc(-c2ccn[nH]2)cc1- InChIKey
HLCXWJKNVWWWOF-UHFFFAOYSA-N- Molecular formula
- C9H7ClN2
- Average molar mass
- 178.62 g/mol
- Monoisotopic mass
- 178.0297759
Names & identifiers
- Preferred name
- 3-(4-chlorophenyl)-1H-pyrazole
- IUPAC
- 5-(4-chlorophenyl)-1H-pyrazole
- English name
- 3-(4-Chlorophenyl)pyrazole
- Molecular formula
- C9H7ClN2
- Molecular weight
- 178.62
Names & synonyms
3-(4-chlorophenyl)-1H-pyrazole59843-58-2DTXSID90351932RefChem:274483DTXCID80302998624-088-05-(4-chlorophenyl)-1H-pyrazole3-(4-Chlorophenyl)Pyrazole1H-Pyrazole, 3-(4-chlorophenyl)-MFCD00111881Maybridge4_004031SCHEMBL482367
Show more names
BUTTPARK 15\04-56TIMTEC-BB SBB0037603-(4-chlorophenyl)-2H-pyrazole3-(4-Chlorophenyl)pyrazole, 99+%4-(1H-Pyrazol-3-yl)chlorobenzene1-Chloro-4-(1H-pyrazol-3-yl)benzene
CHEMBL1549024HMS1532H05STK802573AKOS002675414IDI1_0328533-(4-Chlorophenyl)-1H-pyrazole, 97%SMR000310183SY014842
Database identifiers
- CAS
59843-58-2- PubChem CID
- 714291
- DTXSID
DTXSID90351932- ChEMBL
CHEMBL1549024- EC Number
- 624-088-0
- Nikkaji
- J1.923.936E、J2.845.762F
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 28.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 143
Experimental & physicochemical properties
Solubility2.8 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 100 · 100-104 °C
- Boiling point
- 154 °C · 154 °C
- Density
- 1.2454 · 1.2454 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- storage temp.
- 2 · 2-8°C
- form
- solid
- pka
- 12.8 · 12.80±0.10(Predicted)
- Appearance
- Light yellow to yellow Solid
- InChI
- 1S/C9H7ClN2/c10-8-3-1-7(2-4-8)9-5-6-11-12-9/h1-6H,(H,11,12)
- InChIKey
- HLCXWJKNVWWWOF-UHFFFAOYSA-N
- SMILES
- Clc1ccc(cc1)-c2cc[nH]n2
- CAS DataBase Reference
- 59843 · 59843-58-2(CAS DataBase Reference)
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
H301 (93.2%): Toxic if swallowed [Danger Acute toxicity, oral]；H318 (91.8%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 73 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (93.2%)；Eye Dam. 1 (91.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 2933199090
- risk_code
- 22-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- Xn
- hazard_note
- Harmful
- safety_code
- 26-39
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Suppliers
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Related reactions
3 records
Compound notes
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