Basic information
- CAS
6307-19-3- Standard SMILES
O=C(O)CC(C(=O)c1ccccc1)c1ccccc1- InChIKey
UPIUBJLNVKULID-UHFFFAOYSA-N- Molecular formula
- C16H14O3
- Average molar mass
- 254.28 g/mol
- Monoisotopic mass
- 254.0942943
Names & identifiers
- Preferred name
- 4-Oxo-3,4-diphenylbutanoic acid
- IUPAC
- 4-oxo-3,4-diphenylbutanoic acid
- English name
- Benzenebutanoic acid, γ-oxo-β-phenyl-
- Molecular formula
- C16H14O3
- Molecular weight
- 254.28
Names & synonyms
4-oxo-3,4-diphenylbutanoic acid6307-19-3DTXSID00285219RefChem:295233DTXCID30236370NSC41094SCHEMBL10833647NSC-41094AKOS023951062AE-477/25037005Benzenebutanoic acid, γ-oxo-β-phenyl-
Database identifiers
- CAS
6307-19-3- PubChem CID
- 237487
- DTXSID
DTXSID00285219- EC Number
- 121-671-7
- Nikkaji
- J757.220D
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 312
Physicochemical properties
- Melting point
- 160.5 °C · 160.5 °C
- Boiling point
- 435.3 · 435.3±33.0 °C(Predicted)
- Density
- 1.21 · 1.210±0.06 g/cm3(Predicted)
- pka
- 4.13 · 4.13±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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P391, P403+P233, 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. 4 (100%)
Chemistry & industry
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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