4-Chloro-3-formylcoumarin
Basic information
- CAS
50329-91-4- Standard SMILES
O=Cc1c(Cl)c2ccccc2oc1=O- InChIKey
CLLLQUGVEQADNN-UHFFFAOYSA-N- Molecular formula
- C10H5ClO3
- Average molar mass
- 208.6 g/mol
- Monoisotopic mass
- 207.9927217
Names & identifiers
- Preferred name
- 4-Chloro-3-formylcoumarin
- IUPAC
- 4-chloro-2-oxochromene-3-carbaldehyde
- English name
- 4-Chloro-2-oxo-2H-chromene-3-carbaldehyde
- Molecular formula
- C10H5ClO3
- Molecular weight
- 208.6
Names & synonyms
50329-91-44-Chloro-3-formylcoumarinRefChem:521299626-816-24-chloro-2-oxo-2h-chromene-3-carbaldehyde4-chloro-2-oxochromene-3-carbaldehydeMFCD00179896SCHEMBL5273182AKOS002676253CS-0223555EN300-115797F87400
Show more names
4-chloro-3-amino coumarinAKOS BB-9945AURORA KA-4151TIMTEC-BB SBB0034644-Chloro-3-formylcoumarin 97%2H-1-Benzopyran-3-carboxaldehyde, 4-chloro-2-oxo-JRH-06901, 4-Chloro-2-oxo-2H-chromene-3-carbaldehyde, 97%
1W-0258Z1269227043FT-06801674-Chloro-2-oxo-2H-1-benzopyran-3-carbaldehydeDTXSID20354-Chloro-2-oxo-2H-1-benzopyran-3-carboxaldehydeDTXSID203532624-Chloro-3-formylcoumarin, 97%
Database identifiers
- CAS
50329-91-4- PubChem CID
- 737580
- DTXSID
DTXSID20353262- EC Number
- 626-816-2
- Nikkaji
- J996.056B
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 308
Physicochemical properties
- Melting point
- 126 · 126-130 °C (lit.)
- Boiling point
- 374.5 · 374.5±42.0 °C(Predicted)
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- form
- Solid
- InChI
- 1S/C10H5ClO3/c11-9-6-3-1-2-4-8(6)14-10(13)7(9)5-12/h1-5H
- InChIKey
- CLLLQUGVEQADNN-UHFFFAOYSA-N
- SMILES
- [H]C(=O)C1=C(Cl)c2ccccc2OC1=O
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
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 39 reports by companies from 2 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
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2932990090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses4-Chloro-3-formylcoumarin may be used as a reactant in the preparation of:2-aryl[1]benzopyrano[4,3-c]pyrazol-4(2H)-onesbiaryl lactones (benzo[c]chromen-6-ones)N-monosubstituted 4-amino-3-formylcoumarinschromeno[4,3-b]quinolin-6-one
General Description4-Chloro-3-formylcoumarin, also known as 4-chloro-2-oxo-2H-chromene-3-carbaldehyde, is a coumarin derivative.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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