Basic information
- CAS
57531-37-0- Standard SMILES
O=[N+]([O-])c1cnc(Cl)[nH]1- InChIKey
BOJZBRDIZUHTCE-UHFFFAOYSA-N- Molecular formula
- C3H2ClN3O2
- Average molar mass
- 147.52 g/mol
- Monoisotopic mass
- 146.983554
Names & identifiers
- Preferred name
- 2-Chloro-4-nitro-1H-imidazole
- IUPAC
- 2-chloro-5-nitro-1H-imidazole
- English name
- 2-Chloro-4-nitroimidazole
- Molecular formula
- C3H2ClN3O2
- Molecular weight
- 147.52
Names & synonyms
57531-37-02-Chloro-4-Nitroimidazole2-CHLORO-4-NITRO-1H-IMIDAZOLEDTXSID90206150RefChem:469078DTXCID90128641611-554-32-Chloro-5-nitro-1H-imidazole2-chloro-5-nitroimidazole1H-Imidazole, 2-chloro-4-nitro-nitrochloroimidazoleMFCD03419295
Show more names
TIMTEC-BB SBB0001002-Chloro-4-nitro-1H-Medetomidine Impurity 1225-chloro-2-nitro-1H-iMidazole2-chloro-4-nitro-3H-imidazole
SCHEMBL585602-Chloro-4(5)-nitroimidazoleMFCD087056802-Chloro-5-nitro-1H-imidazole; 2-Chloro-4(5)-nitroimidazole; 2-Chloro-4-nitro-1H-imidazole; 2-Chloro-4-nitroimidazole; P21;SCHEMBL3187131SCHEMBL287675911H-Imidazole, 2-chloro-5-nitro-BBL104426
Database identifiers
- CAS
57531-37-0- PubChem CID
- 42409
- DTXSID
DTXSID90206150- EC Number
- 611-554-3
- Nikkaji
- J1.579.080F
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 74.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 125
Experimental & physicochemical properties
LogP0.66
Physicochemical properties
- Melting point
- 216 · 216-217 °C
- Boiling point
- 386.8 · 386.8±34.0 °C(Predicted)
- Density
- 1.74 · 1.740±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- DMSO (Slightly, Sonicated), Methanol (Slightly, Sonicated)
- pka
- 5.65 · 5.65±0.10(Predicted)
- form
- Solid
- color
- Off-White to Pale Beige
- InChI
- InChI=1S/C3H2ClN3O2/c4-3-5-1-2(6-3)7(8)9/h1H,(H,5,6)
- InChIKey
- BOJZBRDIZUHTCE-UHFFFAOYSA-N
- SMILES
- C1(Cl)NC([N+]([O-])=O)=CN=1
- CAS DataBase Reference
- 57531 · 57531-37-0(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
This chemical does not meet GHS hazard criteria for 50% (2 of 4) of reports.
Warning
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 2-chloro-4-nitro-1H-imidazole (EC: 611-554-3)
Hazard Classes and CategoriesSkin Irrit. 2 (50%)
Safety data
- hs_code
- 2933299090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses4-Nitroimidazole derivative with poetenial use as radiosensitizers of hypoxic cells. It is used in the preparation of antitubercular nitroimidazoles.
Uses4-Nitroimidazole derivative with poetenial use as radiosensitizers of hypoxic cells. 2-Chloro-4-nitroimidazole is used in the preparation of antitubercular nitroimidazoles.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
常州帝通化工有限公司+86-0519-88298848 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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