2-Phenoxybutanoic acid
Basic information
- CAS
13794-14-4- Standard SMILES
CCC(Oc1ccccc1)C(=O)O- InChIKey
TVSPPYGAFOVROT-UHFFFAOYSA-N- Molecular formula
- C10H12O3
- Average molar mass
- 180.2 g/mol
- Monoisotopic mass
- 180.07864424
Names & identifiers
- Preferred name
- 2-Phenoxybutanoic acid
- IUPAC
- 2-phenoxybutanoic acid
- English name
- 2-Phenoxybutyric acid
- Molecular formula
- C10H12O3
- Molecular weight
- 180.2
Names & synonyms
2-Phenoxybutanoic acid2-Phenoxybutyric acidDTXSID10871223RefChem:477946DTXCID50818894237-449-913794-14-4Butanoic acid, 2-phenoxy-alpha-Phenoxybutyric acidphenoxybutyric acid.alpha.-Phenoxybutyric acidMFCD00002666
Show more names
AKOS BBB/253Phenoxybutyric aciTIMTEC-BB SBB0002142-phenoxy-butyricaci2-phenoxy-butanoicaciα-Phenoxybutanoic acid
DL-2-Phenoxybutyric acidButyric acid, 2-phenoxy-EINECS 237-449-9BRN 20489122-Phenoxybutanoicacid2-Phenoxybutanoic acid #3-06-00-00616 (Beilstein Handbook Reference)(2RS)-2-phenoxybutyric acid
Database identifiers
- CAS
13794-14-4- PubChem CID
- 57987
- DTXSID
DTXSID10871223- EC Number
- 237-449-9
- Nikkaji
- J60.131D
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 162
Physicochemical properties
- Melting point
- 79 · 79-83 °C
- Boiling point
- 258 °C · 258 °C
- Density
- 1.1272 · 1.1272 (rough estimate)
- refractive index
- 1.516 · 1.5160 (estimate)
- storage temp.
- 2 · 2-8°C
- pka
- 3.22 · 3.22±0.10(Predicted)
- CAS DataBase Reference
- 13794 · 13794-14-4(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- NIST Chemistry Reference
- 2 · 2-Phenoxybutyric acid(13794-14-4)
- EPA Substance Registry System
- 2 · Butanoic acid, 2-phenoxy- (13794-14-4)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- Hazard Codes
- Xi
- RTECS
- 5956250 · ET5956250
- HazardClass
- IRRITANT
- Toxicity
- 50 · mouse,LD50,intravenous,> 1gm/kg (1000mg/kg),Pharmazie. Vol. 18, Pg. 642, 1963.
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 2 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
- rtecs
- ET5956250
- Toxicity
- mouse,LD50,intravenous,> 1gm/kg (1000mg/kg),Pharmazie. Vol. 18, Pg. 642, 1963.
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
6 records
Compound notes
Loading…