Basic information
- CAS
376376-66-8- Standard SMILES
Cc1c(Cc2ccccc2)c(=O)oc2cc(OCc3ccc(C(=O)O)cc3)ccc12- InChIKey
XYTMZIZVSLIKBW-UHFFFAOYSA-N- Molecular formula
- C25H20O5
- Average molar mass
- 400.4 g/mol
- Monoisotopic mass
- 400.13107373
Names & identifiers
- Preferred name
- 4-{[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]methyl}benzoic acid
- IUPAC
- 4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
- English name
- 4-(((3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy)methyl)benzoic acid
- Molecular formula
- C25H20O5
- Molecular weight
- 400.42
Names & synonyms
4-{[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]methyl}benzoic acidMLS000689857376376-66-8SMR0002985414-(((3-BENZYL-4-METHYL-2-OXO-2H-CHROMEN-7-YL)OXY)METHYL)BENZOIC ACIDChemDiv3_002548Oprea1_029135Oprea1_178993cid_978403NPD401CHEMBL1501222SCHEMBL26434315
Show more names
Benzoic acid, 4-[[[4-methyl-2-oxo-3-(phenylmethyl)-2H-1-benzopyran-7-yl]oxy]methyl]-
BDBM57812HMS1480D18HMS2625G154-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acidSTK921266AKOS001656293SR-01000729542SR-01000729542-2
Database identifiers
- CAS
376376-66-8- PubChem CID
- 978403
- ChEMBL
CHEMBL1501222- EC Number
- 144-062-8
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 654
Physicochemical properties
- Boiling point
- 635.5 · 635.5±55.0 °C(Predicted)
- Density
- 1.297 · 1.297±0.06 g/cm3(Predicted)
- pka
- 4.15 · 4.15±0.10(Predicted)
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P273, P280, P305+P351+P338, P337+P317, 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 CategoriesEye Irrit. 2 (100%)
Chemistry & industry
Suppliers3 total
Interbioscreen Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
OTAVA-BB[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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