tert-Butyl 4-Bromobenzoate - CAS 59247-47-1

Catalog:	BB030310
Product Name:	tert-Butyl 4-Bromobenzoate
CAS:	59247-47-1
Synonyms:	4-bromobenzoic acid tert-butyl ester; tert-butyl 4-bromobenzoate

Technical Data

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Computed Properties

IUPAC Name:	tert-butyl 4-bromobenzoate
Description:	4-bromo substituted benzoic acid derivative used as a building block for the synthesis of various biologically active compounds.
Molecular Weight:	257.12
Molecular Formula:	C11H13BrO2
Canonical SMILES:	CC(C)(C)OC(=O)C1=CC=C(C=C1)Br
InChI:	InChI=1S/C11H13BrO2/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7H,1-3H3
InChI Key:	BFJJYXUCGYOXDM-UHFFFAOYSA-N
Boiling Point:	297 ℃ at 760 mmHg
Density:	1.331 g/cm³
LogP:	3.40440

Publication Number	Title	Priority Date
US-2021196710-A1	Compounds and methods for the targeted degradation of androgen receptor	20191219
WO-2021127443-A1	Compounds and methods for the targeted degradation of androgen receptor	20191219
WO-2021113368-A1	Sstr5 antagonists	20191203
WO-2021055756-A1	Spirocyclic androgen receptor protein degraders	20190919
JP-2020142996-A	Method for producing arylfluorene derivative	20190304

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GHS Hazard Statement:	H302 (33.33%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	200
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	256.00989
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	256.00989
Rotatable Bond Count:	3
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.5