1-Bromo-3,5-di-tert-butylbenzene

HCID 620136

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Basic information

CAS: 22385-77-9
Standard SMILES: CC(C)(C)c1cc(Br)cc(C(C)(C)C)c1
InChIKey: BUOWTUULDKULFI-UHFFFAOYSA-N
Molecular formula: C14H21Br
Average molar mass: 269.22 g/mol
Monoisotopic mass: 268.08266277

Names & identifiers

Preferred name: 1-Bromo-3,5-di-tert-butylbenzene
IUPAC: 1-bromo-3,5-ditert-butylbenzene
English name: 3,5-Di-tert-butylbromobenzene
Molecular formula: C14H21Br
Molecular weight: 269.22

Names & synonyms

1-Bromo-3,5-di-tert-butylbenzene22385-77-9DTXSID00347326EC 607-060-2RefChem:430341DTXCID90298398607-060-23,5-Di-tert-butylbromobenzene1-Bromo-3,5-di-t-butylbenzene3,5-di-t-butylbromobenzene1-Bromo-3,5-ditert-butylbenzeneMFCD00796945

Show more names

TIMTEC-BB SBB0059013,5- Di TERTbutylbenzene1-Bromo-3,5-di-tert-butyL3,5-Di-tert-butylbromobenze1-BroMo-3,5-di-tert-butybenzene1,3-Di-tert-butyl-5-bromobenzene

Benzene, 1-bromo-3,5-bis(1,1-dimethylethyl)-3,5-di-t-butyl-bromobenzenebromo-3,5-di-t-butylbenzeneSY2920511,5-bis(tert-butyl)-3-bromobenzeneA48101-bromo-3,5-SCHEMBL190968

Database identifiers

CAS: 22385-77-9
PubChem CID: 620136
DTXSID: DTXSID00347326
EC Number: 607-060-2
Nikkaji: J46.239J

Properties

Computed structural properties

XLogP: 6
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 184

Physicochemical properties

Melting point: 62 · 62-66 °C(lit.)
Boiling point: 152 · 152-156 °C(Press: 26 Torr)
Density: 1.126 · 1.126±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
color: White to Almost white
Water Solubility: 35 μg/L · 35μg/L at 25℃
BRN: 2091559 · 2091559
InChI: InChI=1S/C14H21Br/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9H,1-6H3
InChIKey: BUOWTUULDKULFI-UHFFFAOYSA-N
SMILES: C1(Br)=CC(C(C)(C)C)=CC(C(C)(C)C)=C1
LogP: 6.7 at · 6.7 at 25℃
CAS DataBase Reference: 22385 · 22385-77-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29039990 · 29039990
Storage Class: 11 · 11 - Combustible Solids
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 40% (2 of 5) of reports.

Warning

H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.