Basic information
- CAS
29976-82-7- Standard SMILES
Cc1ccc(O)c(C(=O)CC(=O)c2ccccc2)c1- InChIKey
OKAQJPKEOQHKKY-UHFFFAOYSA-N- Molecular formula
- C16H14O3
- Average molar mass
- 254.28 g/mol
- Monoisotopic mass
- 254.0942943
Overview
structure in first source
Names & identifiers
- Preferred name
- 1-(2-Hydroxy-5-methylphenyl)-3-phenyl-1,3-propanedione
- IUPAC
- 1-(2-hydroxy-5-methylphenyl)-3-phenylpropane-1,3-dione
- English name
- 1-(2-Hydroxy-5-methylphenyl)-3-phenyl-1,3-propanedione
- Molecular formula
- C16H14O3
- Molecular weight
- 254.28
Names & synonyms
29976-82-71-(2-Hydroxy-5-methylphenyl)-3-phenyl-1,3-propanedioneHMDB compoundRefChem:422214623-641-31-(2-hydroxy-5-methylphenyl)-3-phenylpropane-1,3-dioneMFCD0020959130138-75-11,3-Propanedione, 1-(2-hydroxy-5-methylphenyl)-3-phenyl-2-(2-Hydroxy-5-methylbenzoyl)acetophenoneOprea1_306488SCHEMBL6762644
Show more names
1-(2-Hydroxy-5-methyl)-3-phenyl-1,3-propanedione1-(2-hydroxy-5-methylphenyl)-3-phenyl-1,3-propane1-(2-HYDROXY-5-METHYLPHENYL)3-PHENYL-1,3-PROPANEDIONE 97%1-(2-Hydroxy-5-methylphenyl)-3-phenyl-1,3-propanedione,97%JRH-02803, 1-(2-Hydroxy-5-methylphenyl)-3-phenylpropane-1,3-dione, 97%
DTXSID80353081OKAQJPKEOQHKKY-UHFFFAOYSA-NSBB037852AKOS005159235DS-11578ST079162SY106826CS-0153322
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 331
Physicochemical properties
- Melting point
- 92 · 92-94 °C(lit.)
- Boiling point
- 437.3 · 437.3±35.0 °C(Predicted)
- Density
- 1.201 · 1.201±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 7.97 · 7.97±0.43(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- HS Code
- 2914310000 · 2914310000
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
- wgk
- 3
- hs_code
- 2914310000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers25 total
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
上海珂华生物科技有限公司021-60455363 18019463053 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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