Basic information
- CAS
15878-00-9- Standard SMILES
Clc1cn[nH]c1- InChIKey
BADSZRMNXWLUKO-UHFFFAOYSA-N- Molecular formula
- C3H3ClN2
- Average molar mass
- 102.52 g/mol
- Monoisotopic mass
- 101.99847578
Names & identifiers
- Preferred name
- 1H-Pyrazole, 4-chloro-
- IUPAC
- 4-chloro-1H-pyrazole
- English name
- 4-Chloropyrazole
- Molecular formula
- C3H3ClN2
- Molecular weight
- 102.52
Names & synonyms
4-Chloropyrazole15878-00-91H-Pyrazole, 4-chloro-PYRAZOLE, 4-CHLORO-BRN 0106355L-21842DTXSID901665235-23-04-00164 (Beilstein Handbook Reference)RefChem:438949DTXCID00890141H-Pyrazole, 4-chloro-(9CI)800-621-4
Show more names
AKOS B0014644-clopyrazole4-chloro-pyrazolVITAS-BB TBB000653ART-CHEM-BB B0014644-chloro-1h-pyrazol4-Chloropyrazole >
4-Chloro-1H-pyrazole4-chloro pyrazoleMFCD001596344 -chloropyrazoleSCHEMBL44337CHEMBL12337764-Chloro-1H-pyrazole, AldrichCPRAKOS000304502
Database identifiers
- CAS
15878-00-9- PubChem CID
- 27524
- DTXSID
DTXSID90166523- ChEMBL
CHEMBL1233776- EC Number
- 800-621-4
- Nikkaji
- J117.167D
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 28.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 48.1
Physicochemical properties
- Melting point
- 75 · 75-76 ºC
- Boiling point
- 220 · 220 ºC
- Density
- 1.405 · 1.405
- Flash point
- 99 · 99 ºC
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 12.71 · 12.71±0.50(Predicted)
- color
- White to Almost white
- λmax
- 224 nm · 224nm(lit.)
- InChI
- InChI=1S/C3H3ClN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
- InChIKey
- BADSZRMNXWLUKO-UHFFFAOYSA-N
- SMILES
- N1C=C(Cl)C=N1
- CAS DataBase Reference
- 15878 · 15878-00-9(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 7 · GHS07
- Signal word
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 4 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
- wgk
- WGK 3
- rtecs
- UQ6445000
- hs_code
- 2933199090
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H317-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Sens. 1
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses4-Chloropyrazole serves as a starting material for the synthesis of 4-chloro-3,5-dinitropyrazole via nitration with sulfonitric acid[6]. It acts as a ligand in the stepwise photosubstitution reaction to synthesize the ruthenium complex cis-[Ru(bpy)2(Clpz)(ClpzH)]2+[7].
Upstream & downstream products
Upstream raw materials
Suppliers100 total
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
镇江中智化学科技有限公司0511-15050866711; 15050866711 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
河北秒变生物科技有限公司17733850068
Related reactions
37 records
Compound notes
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