Basic information
- CAS
6327-79-3- Standard SMILES
COc1ccc(C(=O)CC(=O)c2ccccc2)cc1- InChIKey
CWWFKNYDPAANEP-UHFFFAOYSA-N- Molecular formula
- C16H14O3
- Average molar mass
- 254.28 g/mol
- Monoisotopic mass
- 254.0942943
Names & identifiers
- Preferred name
- 1,3-Propanedione, 1-(4-methoxyphenyl)-3-phenyl-
- IUPAC
- 1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
- English name
- 1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
- Molecular formula
- C16H14O3
- Molecular weight
- 254.28
Names & synonyms
6327-79-31,3-Propanedione, 1-(4-methoxyphenyl)-3-phenyl-1-(4-Methoxyphenyl)-3-phenyl-1,3-propanedioneDTXSID90212670NSC 50394RefChem:219731DTXCID201351611-(4-methoxyphenyl)-3-phenylpropane-1,3-dioneNSC50394p-MethoxydibenzoylmethanCambridge id 5108222CBDivE_000652
Show more names
4-Methoxydibenzoylmethane
MLS001178582SCHEMBL747850CHEMBL1725917CWWFKNYDPAANEP-UHFFFAOYSA-NHMS2805N22NSC-50394SMR0004759801-phenyl-3-(p-methoxyphenyl)-1,3-propanedione
Database identifiers
- CAS
6327-79-3- PubChem CID
- 96069
- DTXSID
DTXSID90212670- ChEMBL
CHEMBL1725917- Nikkaji
- J461.388K
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 310
Physicochemical properties
- Melting point
- 180 °C · 180 °C
- Boiling point
- 430.6 · 430.6±25.0 °C(Predicted)
- Density
- 1.151 · 1.151±0.06 g/cm3(Predicted)
- pka
- 9.44 · 9.44±0.12(Predicted)
- form
- solid
- InChI
- 1S/C16H14O3/c1-19-14-9-7-13(8-10-14)16(18)11-15(17)12-5-3-2-4-6-12/h2-10H,11H2,1H3
- InChIKey
- CWWFKNYDPAANEP-UHFFFAOYSA-N
- SMILES
- COC1=CC=C(C(CC(C2=CC=CC=C2)=O)=O)C=C1
- UNSPSC Code
- 12352001 · 12352001
- NACRES
- 21 · NA.21
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Suppliers3 total
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
郑州艾克姆化工有限公司13303867194 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
1 records
Compound notes
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