1-(bromomethyl)-4-tert-butylbenzene

• ChemBase ID: 77743
• Molecular Formular: C11H15Br
• Molecular Mass: 227.1408
• Monoisotopic Mass: 226.03571248
• SMILES: BrCc1ccc(cc1)C(C)(C)C
• Canonical SMILES: BrCc1ccc(cc1)C(C)(C)C
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4-tert-butylbenzene
• IUPAC Traditional name: 1-(bromomethyl)-4-tert-butylbenzene
• Synonyms: 4-(tert-Butyl)benzyl bromide; α-Bromo-4-(tert-butyl)toluene; 1-Bromomethyl-4-tert-butylbenzene; 4-tert-Butylbenzyl bromide; 4-tert-butylbenzyl bromide; 1-(Bromomethyl)-4-(tert-butyl)benzene; α-溴-4-叔丁基甲苯; 1-溴甲基-4-叔丁基苯; 4-叔丁基苄溴; 4-叔丁溴苄

Database IDs

• CAS Number: 18880-00-7
• EC Number: 242-643-1
• MDL Number: MFCD00000180
• Beilstein Number: 471674
• PubChem SID: 24851779; 24856397; 162042612
• PubChem CID: 87836

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2910395
• LogD (pH = 7.4): 4.2910395
• Log P: 4.2910395
• Molar Refractivity: 57.5743 cm^3
• Polarizability: 22.039145 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 8-12 °C(lit.); 8-12°C; 8-12°C
• Boiling Point: 93-94 °C/1.5 mmHg(lit.); 93-94°C/1.5mm; 93-94°C/1.5mm
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.236; 1.236 g/mL at 25 °C(lit.)
• Refractive Index: 1.5465; n20/D 1.545(lit.); n20/D 1.546

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: ≥90% (GC); 97%
• Grade: technical
• Linear Formula: (CH3)3CC6H4CH2Br

DETAILS

Sigma Aldrich - 270768

Packaging
5, 25 g in glass bottle