2-(4-Tert-butylphenoxy)acetic acid
Basic information
- CAS
1798-04-5- Standard SMILES
CC(C)(C)c1ccc(OCC(=O)O)cc1- InChIKey
FBIGAJNVRFKBJL-UHFFFAOYSA-N- Molecular formula
- C12H16O3
- Average molar mass
- 208.25 g/mol
- Monoisotopic mass
- 208.10994437
Overview
(4-tert-Butyl-phenoxy)-acetic acid is a monocarboxylic acid.
Names & identifiers
- Preferred name
- 2-(4-Tert-butylphenoxy)acetic acid
- IUPAC
- 2-(4-tert-butylphenoxy)acetic acid
- English name
- 4-tert-Butylphenoxyacetic acid
- Molecular formula
- C12H16O3
- Molecular weight
- 208.25
Names & synonyms
2-(4-tert-butylphenoxy)acetic acidRefChem:458354681-568-21798-04-54-TERT-BUTYLPHENOXYACETIC ACID(4-Tert-butylphenoxy)acetic acid2-(4-(tert-Butyl)phenoxy)acetic acid(4-tert-Butyl-phenoxy)-acetic acid(p-tert-Butylphenoxy)acetic acidAcetic acid, 2-[4-(1,1-dimethylethyl)phenoxy]-MFCD00021758Acetic acid, [4-(1,1-dimethylethyl)phenoxy]-
Show more names
NSC 8481TAC acidAKOS B006491AKOS BBB/265ART-CHEM-BB B006491LABOTEST-BB LT01143377P-(TERT-BUTYL)PHENOXYACETIC ACID
p-tert-Butylphenoxyacetic acidp-t-butylphenoxyacetic acid2-[4-(tert-butyl)phenoxy]acetic acidMLS0007378952-[4-(1,1-Dimethylethyl)phenoxy]acetic acidSMR0000713024-t-butylphenoxyacetic acidCambridge id 6771050
Database identifiers
- CAS
1798-04-5- PubChem CID
- 15718
- DTXSID
DTXSID50170863- ChEMBL
CHEMBL435539- ChEBI
CHEBI:186680- EC Number
- 681-568-2
- Nikkaji
- J460.752J
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 209
Physicochemical properties
- Melting point
- 96 °C · 96 °C(lit.)
- Boiling point
- 325.4 · 325.4±25.0 °C(Predicted)
- Density
- 1.088 · 1.088±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Storage temp. 2-8°C
- solubility
- Sparingly Soluble (0.56 g/L) (25°C), Calc.
- pka
- 3.22 · 3.22±0.10(Predicted)
- Appearance
- Off-white to light yellow Solid
- BRN
- 2368208 · 2368208
- InChI
- InChI=1S/C12H16O3/c1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
- InChIKey
- FBIGAJNVRFKBJL-UHFFFAOYSA-N
- SMILES
- C(O)(=O)COC1=CC=C(C(C)(C)C)C=C1
- CAS DataBase Reference
- 1798 · 1798-04-5(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
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 (97.8%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)
Safety data
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesApplied as a reagent for the TAC protective group in nucleosides.
Additional notes
DefinitionChEBI: (4-tert-Butyl-phenoxy)-acetic acid is a monocarboxylic acid.
Related reactions
31 records
Compound notes
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