1-Bromo-4-tert-butylbenzene
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Basic information
- CAS
3972-65-4- 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 propertiesFilling in
- XLogP
- 4.4
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 115
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
- form
- Liquid
- color
- Clear colorless to slightly yellow
- Specific Gravity
- 1.229 · 1.229
- Water Solubility
- Insoluble in water.
- BRN
- 1859117 · 1859117
- InChI
- InChI=1S/C10H13Br/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3
- InChIKey
- XHCAGOVGSDHHNP-UHFFFAOYSA-N
- SMILES
- C1(Br)=CC=C(C(C)(C)C)C=C1
- CAS DataBase Reference
- 3972 · 3972-65-4(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
Chemistry & industry
Applications
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
Upstream raw materials
Downstream products
Related reactions
206 records
Compound notes
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