tert-Butyl 4-hydroxybenzoate

HCID 117640

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Basic information

CAS: 25804-49-3
Standard SMILES: CC(C)(C)OC(=O)c1ccc(O)cc1
InChIKey: WHWMOMRHHQLBQQ-UHFFFAOYSA-N
Molecular formula: C11H14O3
Average molar mass: 194.23 g/mol
Monoisotopic mass: 194.09429431

Names & identifiers

Preferred name: tert-Butyl 4-hydroxybenzoate
IUPAC: tert-butyl 4-hydroxybenzoate
English name: tert-butyl 4-hydroxybenzoate
Molecular formula: C11H14O3
Molecular weight: 194.23

Names & synonyms

tert-Butyl 4-hydroxybenzoate25804-49-3DTXSID7044895B8SS68TDWJBenzoic acid, 4-hydroxy-, 1,1-dimethylethyl estertert-Butyl p-hydroxybenzoate4-Hydroxybenzoic acid tert-butyl esterEINECS 247-272-9DTXCID50248951,1-dimethylethyl 4-hydroxybenzoate4-(TERT-BUTOXYCARBONYL)PHENOLP-HYDROXYBENZOIC ACID TERT-BUTYL ESTER

Show more names

BENZOIC ACID, P-HYDROXY-, TERT-BUTYL ESTERRefChem:894072247-272-9Tert-butyl-4-hydroxybenzoateMFCD09953072UNII-B8SS68TDWJ4-hydroxy-benzoic acid tert-butyl ester4-hydroxybenzoic acid 1,1-dimethylethyl ester

Database identifiers

CAS: 25804-49-3
PubChem CID: 117640
DTXSID: DTXSID7044895
ChEMBL: CHEMBL3185248
UNII: B8SS68TDWJ
EC Number: 247-272-9
Nikkaji: J287.339G

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 197

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Collision Cross Section148.2 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID7044895]

Physicochemical properties

Melting point: 130 · 130-132 °C(Solv: ethyl ether (60-29-7); ligroine (8032-32-4))
Boiling point: 295.6 · 295.6±13.0 °C(Predicted)
Density: 1.107 · 1.107±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: solid
pka: 8.25 · 8.25±0.15(Predicted)
color: White
FDA UNII: 8 SS68TDWJ · B8SS68TDWJ
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2918290090 · 2918290090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (93.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.