2,4,6-Tri-t-butyl-1-bromobenzene

HCID 138089
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
3975-77-7
Standard SMILES
CC(C)(C)c1cc(C(C)(C)C)c(Br)c(C(C)(C)C)c1
InChIKey
JOKZWHPYNRDCOA-UHFFFAOYSA-N
Molecular formula
C18H29Br
Average molar mass
325.3 g/mol
Monoisotopic mass
324.14526

Names & identifiers

Preferred name
2,4,6-Tri-t-butyl-1-bromobenzene
IUPAC
2-bromo-1,3,5-tritert-butylbenzene
English name
1-BROMO-2,4,6-TRI-TERT-BUTYLBENZENE
Molecular formula
C18H29Br
Molecular weight
325.33

Names & synonyms

3975-77-71-Bromo-2,4,6-tri-tert-butylbenzene2,4,6-Tri-t-butyl-1-bromobenzeneDTXSID20192835NSC 133894RefChem:442856DTXCID60115326627-406-6InChI=1/C18H29Br/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,1-9H2-Bromo-1,3,5-tri-tert-butylbenzene2,4,6-Tri-tert-butylbromobenzene2-bromo-1,3,5-tritert-butylbenzene
Show more names
2,4,6-Tri-tert-butylphenyl bromideBromo(1,3,5-tris-tert-butyl)benzeneBromobenzene, 2,4,6-tri-tert-butyl-1-BroMo-2,4,6-tri-tert-butylbenzene 97%1-BROMO-2,4,6-TRI-TERT-BUTYLBENZENE 97+%
MFCD00191861SCHEMBL1981462-bromo-1,3,5-tri-tert-butyl-benzeneNSC133894Maybridge1_002617DivK1c_001369Benzene, 2-bromo-1,3,5-tris(1,1-dimethylethyl)-HMS548O21

Database identifiers

CAS
3975-77-7
PubChem CID
138089
DTXSID
DTXSID20192835
EC Number
627-406-6
Nikkaji
J46.290J

Properties

Computed structural properties

XLogP
7.6
Topological polar surface area
0 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
0
Rotatable bonds
3
Heavy atoms
19

Physicochemical properties

Melting point
168 · 168-173 °C (lit.)
Boiling point
299.7 · 299.7±9.0 °C(Predicted)
Density
1.064 · 1.064±0.06 g/cm3(Predicted)
storage temp.
Sealed in dry,Room Temperature
Appearance
White to off-white Solid
BRN
1913257 · 1913257

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi

Chemistry & industry

Applications · 2 items

Uses1-Bromo-2,4,6-tri-tert-butylbenzene was used in the synthesis of bulky biarylphosphine ligand. This ligand was reported to participate in the Pd-catalyzed C-O cross-coupling of a wide range of aryl halides and phenols under milder conditions. It was used to investigate the effect on oligomerization of increased steric bulk in dimethylindium(III) chalcogenolates. It may be used to form α,α-dimethyl-β-phenyl hydrostyrene by reacting with phenylboronic acid.

General Description1-Bromo-2,4,6-tri-tert-butylbenzene (2,4,6-tri-tert-butylbromobenzene) is a hindered aryl bromide. 1-Bromo-2,4,6-tri-tert-butylbenzene on reaction with phenylboronic acid yields α,α-dimethyl-β-phenyl hydrostyrene.

Upstream & downstream products

Suppliers69 total

郑州阿尔法化工有限公司+86-18530059196 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]

Related reactions

11 records
New reaction record

Compound notes

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