1-Bromo-4-tert-butylbenzene

HCID 77595CAS 3972-65-4
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(C)(C)c1ccc(Br)cc1
InChIKey
XHCAGOVGSDHHNP-UHFFFAOYSA-N
Molecular formula
C10H13Br
Average molar mass
213.11 g/mol
Monoisotopic mass
212.02006

Names & identifiers

Preferred name
1-Bromo-4-tert-butylbenzene
IUPAC
1-bromo-4-tert-butylbenzene
English name
1-Bromo-4-tert-butylbenzene
Molecular formula
C10H13Br
Molecular weight
213.11

Names & synonyms

1-Bromo-4-tert-butylbenzene3972-65-41-Bromo-4-(1,1-dimethylethyl)benzeneDTXSID70192805RefChem:430539DTXCID70115296223-599-21-Bromo-4-(tert-butyl)benzene4-tert-Butylbromobenzene1-Bromo-4-Tert-ButYl-BenzeneMFCD00000108p-Bromo-tert-butylbenzene
Show more names
p-tert-Butylphenyl bromide1-tert-Butyl-4-BromobenzeneBUTYLBROMOBENZENE
4-Bromo-tert-butylbenzene1-Bromo-4-t-butylbenzene4-tert-Butyl-1-bromobenzeneBenzene, 1-bromo-4-(1,1-dimethylethyl)-p-Bromo-t-butylbenzene4-t-Butylbromobenzene4-Bromo-t-butylbenzenep-tert-Butylbromobenzene

Database identifiers

CAS
3972-65-4
PubChem CID
77595
DTXSID
DTXSID70192805
EC Number
223-599-2
Nikkaji
J217.803F

Properties

Computed structural properties

XLogP
4.4
Topological polar surface area
0 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
0
Rotatable bonds
1
Heavy atoms
11

Physicochemical properties

Melting point
13 · 13-16 °C(lit.)
Boiling point
80 · 80-81 °C2 mm Hg(lit.)
Density
1.229 g/mL · 1.229 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.533(lit.)
Flash point
97 °C · 97 °C
storage temp.
Sealed in dry,Room Temperature

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (10%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (10%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (10%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (90%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 10 reports by companies from 6 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

Regulatory Information4-Bromo-t-butylbenzene: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (10%)；Acute Tox. 4 (10%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (10%)；STOT SE 3 (90%)

Regulatory information

Regulatory Information4-Bromo-t-butylbenzene: Does not have an individual approval but may be used under an appropriate group standard

Safety data

PPE
Eyeshields, Gloves
wgk
3
hs_code
29036990
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications · 2 items

Uses1-Bromo-4-tert-butylbenzene was used in the synthesis of 4-tert-butyl-phenylboronic acid1, 1-deoxy analogs of CP-47,497 (n = 0 to 7) and 1-deoxy analogs of CP-55,940 (n = 0 to 7). It undergoes lithium-bromide exchange reactions with n-butyllithium and tert-butyllithium at 0°C in various solvents.

General Description1-Bromo-4-tert-butylbenzene undergoes lithium-bromide exchange reactions with n-butyllithium and tert-butyllithium at 0°C in various solvents.

Upstream & downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
中节能万润股份有限公司0535-6101880 · [email protected]

Related reactions

206 records
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Linked notes

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