Basic information
- CAS
2445-81-0- Standard SMILES
COc1cccc2ccc(=O)oc12- InChIKey
ODRDTKMYQDXVGG-UHFFFAOYSA-N- Molecular formula
- C10H8O3
- Average molar mass
- 176.17 g/mol
- Monoisotopic mass
- 176.04734412
Overview
8-methoxycoumarin has been reported in Fraxinus floribunda with data available.
Names & identifiers
- Preferred name
- 8-Methoxychromen-2-one
- IUPAC
- 8-methoxychromen-2-one
- English name
- 8-Methoxycoumarin
- Molecular formula
- C10H8O3
- Molecular weight
- 176.17
Names & synonyms
8-methoxychromen-2-oneRefChem:5482248-methoxy chromen-2-one8-methoxycoumarin2445-81-08-Methoxy-2H-chromen-2-oneCoumarin, 8-methoxy-2H-1-Benzopyran-2-one, 8-methoxy-MFCD000167088-Methoxy-2H-1-benzopyran-2-one2H-1-Benzopyran-2-one,8-methoxy-W3OIY9A2QE
Show more names
8-Methylcoumarin8-Methyl-2H-1-benzopyran-2-one
CHEMBL5031848-methoxy-coumarinUNII-W3OIY9A2QE8-Methoxycoumarin, AldrichCPRSCHEMBL26359288-Methoxy-2H-chromen-2-one #DTXSID20334258AKOS 201-02
Database identifiers
- CAS
2445-81-0- PubChem CID
- 520130
- DTXSID
DTXSID20334258- ChEMBL
CHEMBL503184- UNII
- W3OIY9A2QE
- EC Number
- 107-113-5
- Nikkaji
- J701.017F
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 234
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform; Methanol; DMSO; Dichloromethane;
- form
- Solid
- color
- White
- Odor
- semi-sweet, woody-herbaceous odor
- Water Solubility
- Almost insoluble in water
- InChI
- 1S/C10H8O3/c1-12-8-4-2-3-7-5-6-9(11)13-10(7)8/h2-6H,1H3
- InChIKey
- ODRDTKMYQDXVGG-UHFFFAOYSA-N
- SMILES
- COc1cccc2C=CC(=O)Oc12
- FDA UNII
- 3 OIY9A2QE · W3OIY9A2QE
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, 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. 4 (100%)
Safety data
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses8-Methoxycoumarin is an intermediate used in the synthesis of Bucumolol (B689395), which isan antihypertensive agent and a β-adrenoceptor blocker.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers26 total
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
安徽合诺生物科技有限公司0555-2761852
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
Related reactions
2 records
Compound notes
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