CAS 3972-65-4|4-tert-butyl-1-bromobenzene|1-bromo-4-tert-butylbenzene|1-Bromo-4-tert-butylbenzene|2-(4-Bromophenyl)-2-methylpropane|1-Bromo-4-(tert-butyl)benzene, tech|1-BROMO-p-t-BUTYLBENZENE|1-Bro...

General Information

Structure

Molecular Formula

C₁₀H₁₃Br

Molecular Mass

213.11422

Exact Mass

212.02006242

Charge

InChI

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

InChIKey

XHCAGOVGSDHHNP-UHFFFAOYSA-N

Canonic Smiles

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

Isomeric Smiles

c1c(ccc(c1)C(C)(C)C)Br

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

4.2870545

LogD (pH = 7.4)

4.2870545

Log P

4.2870545

Molar Refractivity

52.3467

Polarizability

20.305614

Polar Surface Area

0.0

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

4-tert-butyl-1-bromobenzene

IUPAC name

1-bromo-4-tert-butylbenzene

Synonyms

1-Bromo-4-tert-butylbenzene2-(4-Bromophenyl)-2-methylpropane1-Bromo-4-(tert-butyl)benzene, tech1-BROMO-p-t-BUTYLBENZENE1-Bromo-4-(tert-butyl)benzene 98%1-Bromo-4-tert-butylbenzene1-溴-4-叔丁基苯4-tert-Butylbromobenzene1-Bromo-4-(tert-butyl)benzene4-叔-丁基溴苯

Names and Identifiers

Registration numbers

MDL Number

MFCD00000108

CAS Number

3972-65-4

Beilstein Number

1859117

PubChem SID

1609703022485013624855340

PubChem CID

77595