CAS 3972-65-4 | 1-Bromo-4-Tert-Butylbenzene | CAS Number 3972-65-4

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3972-65-4 | 1-Bromo-4-Tert-Butylbenzene

CAS No: 3972-65-4 Catalog No: AG0032PZ MDL No:MFCD00000108

Product Description

Catalog Number:

AG0032PZ

Chemical Name:

1-Bromo-4-Tert-Butylbenzene

CAS Number:

3972-65-4

Molecular Formula:

C10H13Br

Molecular Weight:

213.1142

MDL Number:

MFCD00000108

IUPAC Name:

1-bromo-4-tert-butylbenzene

InChI:

InChI=1S/C10H13Br/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3

InChI Key:

XHCAGOVGSDHHNP-UHFFFAOYSA-N

SMILES:

CC(c1ccc(cc1)Br)(C)C

EC Number:

223-599-2

NSC Number:

43038

Properties

Complexity:

115

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

212.02g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

213.118g/mol

Monoisotopic Mass:

212.02g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

0A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

4.4

Literature

Title	Journal
A computational study of tert-butylbenzenium ions.	The journal of physical chemistry. A 20110414
Covalent bulk functionalization of graphene.	Nature chemistry 20110401
Use of tert-butylbenzoylated tartardiamide chiral stationary phase for the enantiomeric resolution of acidic compounds by nano-liquid chromatography.	Journal of separation science 20060701
Effect of solvent on the lithium-bromine exchange of aryl bromides: reactions of n-butyllithium and tert-butyllithium with 1-bromo-4-tert-butylbenzene at 0 degrees C.	The Journal of organic chemistry 20060331
Large Raman-scattering activities for the low-frequency modes of substituted benzenes: induced polarizability and stereo-specific ring-substituent interactions.	The Journal of chemical physics 20060314
Simultaneous freezing of chirality and in-out conformation of a macropentacyclic cryptand by protonation.	Journal of the American Chemical Society 20040922