4-tert-Butoxybenzoic Acid
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Basic information
- CAS
13205-47-5- Standard SMILES
CC(C)(C)Oc1ccc(C(=O)O)cc1- InChIKey
WHTBQELRENWGTE-UHFFFAOYSA-N- Molecular formula
- C11H14O3
- Average molar mass
- 194.23 g/mol
- Monoisotopic mass
- 194.0942943
Names & identifiers
- Preferred name
- 4-tert-Butoxybenzoic Acid
- IUPAC
- 4-[(2-methylpropan-2-yl)oxy]benzoic acid
- English name
- 4-(TERT-BUTOXY)BENZOIC ACID
- Molecular formula
- C11H14O3
- Molecular weight
- 194.23
Names & synonyms
13205-47-54-tert-Butoxybenzoic AcidBenzoic acid, 4-(1,1-dimethylethoxy)-Benzoic acid, p-tert-butoxy-DTXSID50336669RefChem:100496DTXCID40287757814-098-5WHTBQELRENWGTE-UHFFFAOYSA-N4-(TERT-BUTOXY)BENZOIC ACID4-[(2-methylpropan-2-yl)oxy]benzoic acidMFCD00082602
Show more names
RARECHEM AL BO 2404p-tert-Butoxybenzoic acid4-tert-Butoxybenzoic acid 95+%4-(1,1-Dimethylethoxy)benzoic acid4-tert-Butoxybenzoic acid4-tert-Butoxybenzoic acid
4-t-Butoxybenzoic acid4-tert-butoxy-benzoic acidSCHEMBL3224404-(tert-butoxy)-benzoic acidSCHEMBL87332034-(TERT-BUTOXY)BENZOICACIDSBB091741AKOS005067415
Database identifiers
- CAS
13205-47-5- PubChem CID
- 535302
- DTXSID
DTXSID50336669- EC Number
- 814-098-5
- Nikkaji
- J104.007C
Properties
Computed structural propertiesFilling in
- XLogP
- 2.9
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 197
Physicochemical properties
- Melting point
- 138 · 138-140 °C
- Boiling point
- 305.1 · 305.1±15.0 °C(Predicted)
- Density
- 1.106 · 1.106±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- solid
- pka
- 4.49 · 4.49±0.10(Predicted)
- color
- Light yellow to yellow
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
- HS Code
- 2916399090 · 2916399090
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
- 2916399090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
16 records
Compound notes
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