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3-(tert-Butyl)bromobenzene

3-(tert-Butyl)bromobenzene - CAS 3972-64-3

Catalog:	BB024107
Product Name:	3-(tert-Butyl)bromobenzene
CAS:	3972-64-3
Synonyms:	1-bromo-3-tert-butylbenzene; 1-bromo-3-tert-butylbenzene

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	1-bromo-3-tert-butylbenzene
Description:	3-(tert-Butyl)bromobenzene (CAS# 3972-64-3) is a useful research chemical.
Molecular Weight:	213.11
Molecular Formula:	C10H13Br
Canonical SMILES:	CC(C)(C)C1=CC(=CC=C1)Br
InChI:	InChI=1S/C10H13Br/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,1-3H3
InChI Key:	FDXXHPYFJDKWJS-UHFFFAOYSA-N
Boiling Point:	212.4 °C at 760 mmHg
Density:	1.236 g/cm³
MDL:	MFCD00234661
LogP:	3.74660

Publication Number	Title	Priority Date
US-2021317094-A1	Aminocyclobutanes as monoacylglycerol lipase modulators	20200326
KR-20210119624-A	Novel compound and organic light emitting device comprising the same	20200324
WO-2021167045-A1	Compounds and organic electroluminescent element	20200221
US-2021253565-A1	Monoacylglycerol lipase modulators	20200210
KR-20210096954-A	Novel compound and organic light emitting device comprising the same	20200129

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Related Functional Groups

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	123
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	212.02006
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	0
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	212.02006
Rotatable Bond Count:	1
Topological Polar Surface Area:	0 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.3