4-(4-Hydroxyphenyl)-4-oxobutanoic acid
Basic information
- CAS
56872-39-0- Standard SMILES
O=C(O)CCC(=O)c1ccc(O)cc1- InChIKey
QKDLXQWEBIYZSS-UHFFFAOYSA-N- Molecular formula
- C10H10O4
- Average molar mass
- 194.18 g/mol
- Monoisotopic mass
- 194.0579088
Names & identifiers
- Preferred name
- 4-(4-Hydroxyphenyl)-4-oxobutanoic acid
- IUPAC
- 4-(4-hydroxyphenyl)-4-oxobutanoic acid
- English name
- 4-(4-Hydroxyphenyl)-4-oxobutanoic acid
- Molecular formula
- C10H10O4
- Molecular weight
- 194.18
Names & synonyms
4-(4-hydroxyphenyl)-4-oxobutanoic acidDTXSID80285070RefChem:514274DTXCID00236221669-238-656872-39-0MFCD06249037NSC40398SCHEMBL2632218QKDLXQWEBIYZSS-UHFFFAOYSA-NGCA872393-(4-Hydroxylbenzoyl)propionic acid
Show more names
4-Hydroxy-γ-oxobenzenebutanoic acid4-Hydroxy-γ-oxobenzenebutanoic acidBenzenebutanoic acid, 4-hydroxy-γ-oxo-
NSC-40398AKOS0221865214-(4-hydroxyphenyl)-4-oxobutanoicacidCS-W0006484-(4-hydroxyphenyl)-4-oxo-butanoic acidAS-48481SY240171DB-294740
Database identifiers
- CAS
56872-39-0- PubChem CID
- 237130
- DTXSID
DTXSID80285070- EC Number
- 669-238-6
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 216
Physicochemical properties
- Melting point
- 154 · 154-156 °C
- Boiling point
- 460.8 · 460.8±25.0 °C(Predicted)
- Density
- 1.32 · 1.320±0.06 g/cm3(Predicted)
- pka
- 4.62 · 4.62±0.17(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
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 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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 CategoriesAcute Tox. 4 (97.4%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Related reactions
3 records
Compound notes
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