2-Phenyl-2-(propan-2-yloxy)acetic acid
Basic information
- CAS
5394-87-6- Standard SMILES
CC(C)OC(C(=O)O)c1ccccc1- InChIKey
JWSLLZBWSRRXGC-UHFFFAOYSA-N- Molecular formula
- C11H14O3
- Average molar mass
- 194.23 g/mol
- Monoisotopic mass
- 194.0942943
Names & identifiers
- Preferred name
- 2-Phenyl-2-(propan-2-yloxy)acetic acid
- IUPAC
- 2-phenyl-2-propan-2-yloxyacetic acid
- English name
- Isopropoxy(phenyl)acetic acid
- Molecular formula
- C11H14O3
- Molecular weight
- 194.23
Names & synonyms
2-phenyl-2-(propan-2-yloxy)acetic acidRefChem:478036848-801-12-ISOPROPOXY-2-PHENYLACETIC ACID5394-87-6Isopropoxy(phenyl)acetic acid2-phenyl-2-propan-2-yloxyacetic acidMFCD16661867NSC837SCHEMBL3940548DTXSID60277094ISOPROPOXYPHENYLACETIC ACID
Show more names
Benzeneacetic acid, α-(1-methylethoxy)-
NSC-837JWSLLZBWSRRXGC-UHFFFAOYSA-N2-isopropoxy-2-phenyl-acetic acidFAA39487Phenyl[(propan-2-yl)oxy]acetic acidAKOS0091675212-ISOPROPOXY-2-PHENYLACETICACIDDB-365147
Database identifiers
- CAS
5394-87-6- PubChem CID
- 219469
- DTXSID
DTXSID60277094- EC Number
- 848-801-1
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 183
Physicochemical properties
- Melting point
- 54 · 54-57°C
- Boiling point
- 310.4 · 310.4±22.0 °C(Predicted)
- Density
- 1.117 · 1.117±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerated.
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 3.23 · 3.23±0.10(Predicted)
- color
- Off-White to Pale Yellow
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- HS Code
- 2918999090 · 2918999090
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
- hs_code
- 2918999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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