Tert-butyl 4-bromobenzoate

HCID 11334366

Notes Reactions

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Basic information

CAS: 59247-47-1
Standard SMILES: CC(C)(C)OC(=O)c1ccc(Br)cc1
InChIKey: BFJJYXUCGYOXDM-UHFFFAOYSA-N
Molecular formula: C11H13BrO2
Average molar mass: 257.12 g/mol
Monoisotopic mass: 256.00989176

Names & identifiers

Preferred name: Tert-butyl 4-bromobenzoate
IUPAC: tert-butyl 4-bromobenzoate
English name: tert-Butyl-4-bromobenzoate
Molecular formula: C11H13BrO2
Molecular weight: 257.12

Names & synonyms

Tert-butyl 4-bromobenzoate59247-47-1DTXSID20462722RefChem:893990DTXCID10413541676-369-2TERT-BUTYL-4-BROMOBENZOATETert-butyl4-bromobenzoateMFCD00093266Benzoic acid, 4-bromo-, 1,1-dimethylethyl estert-butyl 4-bromobenzoate4-BROMO-BENZOIC ACID TERT-BUTYL ESTER

Show more names

tert-Butyl p-BroMobenzoateTert-butyl 4-bromobenzoate?New4-BroMobenzoic Acid 1,1-DiMethylethyl Ester

tert.-butyl 4-bromobenzoate4-bromo benzoic acid tert-butyl esterSY0363894-Bromobenzoic Acid tert-Butyl Estert-butyl p-bromobenzoateFT-0602448tert-Butyl-4-bromo-benzoateSCHEMBL277667

Database identifiers

CAS: 59247-47-1
PubChem CID: 11334366
DTXSID: DTXSID20462722
EC Number: 676-369-2
Nikkaji: J397.264J

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 200

Physicochemical properties

Boiling point: 91 · 91-92 °C(Press: 1.2 Torr)
Density: 1.331 · 1.331±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: liquid
color: Colourless to light yellow
InChI: InChI=1S/C11H13BrO2/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7H,1-3H3
InChIKey: BFJJYXUCGYOXDM-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)C1=CC=C(Br)C=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

hs_code: 2916399090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications

Uses4-bromo substituted benzoic acid derivative, tert-Butyl-4-broMobenzoate can be used as a building block for the synthesis of various biologically active compounds.