1-(Bromomethyl)-4-(1,1-dimethylethyl)benzene (HCID 87836)

Names & identifiers

Preferred name: 1-(Bromomethyl)-4-(1,1-dimethylethyl)benzene
IUPAC: 1-(bromomethyl)-4-tert-butylbenzene
English name: 4-tert-Butylbenzyl bromide
Molecular formula: C11H15Br
Molecular weight: 227.14

Names & synonyms

1-(Bromomethyl)-4-(1,1-dimethylethyl)benzeneEINECS 242-643-1DTXSID00172251NSC 186287RefChem:427302DTXCID4094742242-643-14-tert-Butylbenzyl bromide18880-00-71-(Bromomethyl)-4-(tert-butyl)benzene1-(Bromomethyl)-4-tert-butylbenzenep-tert-Butylbenzyl bromide

Show more names

4-tert-Butylbenzyl bP-T-BUTYLBENZYL BROMIDE4-Tert-Buthylbenzyl Bromideα-bromo-4-(tert-butyl)toluene4-(tert-Butyl)benzylbromide,97%4-(TERT-BUTYL)BENZYLBROMIDE 97%ALPHA-BROMO-4-(TERT-BUTYL)TOLUENE

4-tert-Butylbenzylbromide4-(tert-Butyl)benzylbromideBenzene, 1-(bromomethyl)-4-(1,1-dimethylethyl)-1-Bromomethyl-4-tert-butylbenzeneMFCD000001804-(tert-butyl)benzyl bromide1-(Bromomethyl)-4-Tert-ButYl-Benzene4-t-butylbenzylbromide

Database identifiers

CAS: 18880-00-7
PubChem CID: 87836
DTXSID: DTXSID00172251
UNII: 49N4J7MYP3
EC Number: 242-643-1
Nikkaji: J37.674D

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 126

Physicochemical properties

Melting point: 8 · 8-12 °C (lit.)
Boiling point: 93 · 93-94 °C/1.5 mmHg (lit.)
Density: 1.236 g/mL · 1.236 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.545(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: Liquid
color: Clear light yellow
Specific Gravity: 1.236 · 1.236
BRN: 471674 · 471674
InChI: InChI=1S/C11H15Br/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8H2,1-3H3
InChIKey: QZNQSIHCDAGZIA-UHFFFAOYSA-N
SMILES: C1(CBr)=CC=C(C(C)(C)C)C=C1
CAS DataBase Reference: 18880 · 18880-00-7(CAS DataBase Reference)
FDA UNII: 49 N4J7MYP3 · 49N4J7MYP3
NIST Chemistry Reference: p-tert-Butylbenzyl bromide(18880-00-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C,Xi
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3265 · UN 3265 8/PG 2
WGK Germany: 3 · 3
F: 19 · 19
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29036990 · 29036990
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

F: 19
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 29036990
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C,Xi
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405

Chemistry & industry

Applications

Uses4-tert-Butylbenzyl bromide, a hydrophobic reactant, was used to keep the loaded mesoporous material particles under continuous stirring.

General DescriptionThe nucleophilic substitution reaction of 4-tert-butylbenzyl bromide and potassium iodide was carried out in oil-in-water microemulsions based on various surfactants.