Basic information
- CAS
5219-16-9- Standard SMILES
COc1ccc(-c2c(C)c3ccc(O)cc3oc2=O)cc1- InChIKey
MJQHCKOMFMGCQG-UHFFFAOYSA-N- Molecular formula
- C17H14O4
- Average molar mass
- 282.29 g/mol
- Monoisotopic mass
- 282.08920893
Overview
7-hydroxy-3-(4-methoxyphenyl)-4-methylcoumarin is a hydroxycoumarin that is coumarin substituted by a methyl group at position 4, a hydroxy group at position 7 and a p-methoxyphenyl group at position 3 respectively. It is a monomethoxybenzene and a hydroxycoumarin. It is functionally related to a coumarin.
Names & identifiers
- Preferred name
- 7-Hydroxy-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-2-one
- IUPAC
- 7-hydroxy-3-(4-methoxyphenyl)-4-methylchromen-2-one
- English name
- 7-hydroxy-3-(4-methoxyphenyl)-4-methyl-chromen-2-one
- Molecular formula
- C17H14O4
- Molecular weight
- 282.29
Names & synonyms
7-Hydroxy-3-(4-methoxyphenyl)-4-methyl-2H-1-benzopyran-2-oneRefChem:546554111-337-95219-16-97-hydroxy-3-(4-methoxyphenyl)-4-methyl-2H-chromen-2-one7-hydroxy-3-(4-methoxyphenyl)-4-methylchromen-2-one7-Hydroxy-3-(4-methoxyphenyl)-4-methylcoumarin7-hydroxy-3-(4-methoxyphenyl)-4-methyl-chromen-2-oneMLS001167651CHEBI:79572SMR0006413197-hydroxy-3(4'-methoxyphenyl)-4-methylcoumarin
Show more names
2H-1-Benzopyran-2-one, 7-hydroxy-3-(4-methoxyphenyl)-4-methyl-
NCIOpen2_004320SCHEMBL5427914CHEMBL1548614BDBM75228cid_5357627DTXSID10418278EEA18607NSC82440
Database identifiers
- CAS
5219-16-9- PubChem CID
- 5357627
- DTXSID
DTXSID10418278- ChEMBL
CHEMBL1548614
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 434
Physicochemical properties
- Melting point
- 232 °C · 232 °C(Solv: ethanol (64-17-5))
- Boiling point
- 500.6 · 500.6±50.0 °C(Predicted)
- Density
- 1.284 · 1.284±0.06 g/cm3(Predicted)
- pka
- 7.92 · 7.92±0.20(Predicted)
- form
- solid
- InChI
- 1S/C17H14O4/c1-10-14-8-5-12(18)9-15(14)21-17(19)16(10)11-3-6-13(20-2)7-4-11/h3-9,18H,1-2H3
- InChIKey
- MJQHCKOMFMGCQG-UHFFFAOYSA-N
- UNSPSC Code
- 12352005 · 12352005
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 310 · H310-H315-H319
- Precautionary statements
- 262 · P262-P264-P280-P302+P352+P310-P337+P313
- WGK Germany
- 3 · WGK 3
- Storage Class
- 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
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
H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal]
P262, P264, P264+P265, P270, P280, P302+P352, P305+P351+P338, P316, P321, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 1 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard statements
- H310-H315-H319
- Hazard Classifications
- Acute Tox. 1 DermalEye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P262-P264-P280-P302+P352+P310-P337+P313
Chemistry & industry
Suppliers1 total
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
Additional notes
DefinitionChEBI: 7-hydroxy-3-(4-methoxyphenyl)-4-methylcoumarin is a hydroxycoumarin that is coumarin substituted by a methyl group at position 4, a hydroxy group at position 7 and a p-methoxyphenyl group at position 3 respectively. It is a hydroxycoumarin and a monomethoxybenzene. It is functionally related to a coumarin.
Related reactions
9 records
Compound notes
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