4-Chloro-3-nitrocoumarin
Basic information
- CAS
38464-20-9- Standard SMILES
O=c1oc2ccccc2c(Cl)c1[N+](=O)[O-]- InChIKey
OFLRQEKOAGDHKT-UHFFFAOYSA-N- Molecular formula
- C9H4ClNO4
- Average molar mass
- 225.58 g/mol
- Monoisotopic mass
- 224.9828853
Names & identifiers
- Preferred name
- 4-Chloro-3-nitrocoumarin
- IUPAC
- 4-chloro-3-nitrochromen-2-one
- English name
- 4-Chloro-3-nitrocoumarin
- Molecular formula
- C9H4ClNO4
- Molecular weight
- 225.59
Names & synonyms
4-Chloro-3-nitrocoumarin38464-20-94-chloro-3-nitro-2H-chromen-2-one4-chloro-3-nitrochromen-2-oneDTXSID40351003RefChem:98449DTXCID40302070623-785-7OFLRQEKOAGDHKT-UHFFFAOYSA-N4-Chloro-3-nitro-chromen-2-oneMFCD000516704-Chloro-3-nitro-2H-1-benzopyran-2-one
Show more names
AURORA KA-32274-Chloro-3-nitrocoumarin >4-chloro-3-nitro-2-chromenone4-chloro-3-nitro-1-benzopyran-2-one4-CHLORO-3-NITROCOUMARIN ISO 9001：2015 REACH
2H-1-Benzopyran-2-one, 4-chloro-3-nitro-3-Nitro-4-chlorocoumarinSCHEMBL2017838SCHEMBL302721414-Chloro-3-nitrocoumarin, 96%ALBB-025879SBB014884STK728376
Database identifiers
- CAS
38464-20-9- PubChem CID
- 688979
- DTXSID
DTXSID40351003- EC Number
- 623-785-7
- Nikkaji
- J267.292H
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 347
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 160 · 160-164 °C(lit.)
- Boiling point
- 338.7 · 338.7±42.0 °C(Predicted)
- Density
- 1.6 · 1.60±0.1 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- form
- powder to crystal
- color
- Light yellow to Amber to Dark green
- Water Solubility
- Insoluble in water.
- BRN
- 883649 · 883649
- CAS DataBase Reference
- 38464 · 38464-20-9(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
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
H315 (100%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- hs_code
- 2932209090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280g
Chemistry & industry
Applications
Uses4-Chloro-3-nitrocoumarin, is used in synthesis and antimicrobial activity of new 4-heteroarylamino coumarin derivatives that contain nitrogen and sulfur as heteroatoms.
Suppliers
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Related reactions
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Compound notes
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