1-bromo-4-tert-butylbenzene

• ChemBase ID: 6995
• Molecular Formular: C10H13Br
• Molecular Mass: 213.11422
• Monoisotopic Mass: 212.02006242
• SMILES: c1c(ccc(c1)C(C)(C)C)Br
• Canonical SMILES: CC(c1ccc(cc1)Br)(C)C
• InChI: InChI=1S/C10H13Br/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3
• InChIKey: XHCAGOVGSDHHNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-tert-butylbenzene
• IUPAC Traditional name: 4-tert-butyl-1-bromobenzene
• Synonyms: 1-Bromo-4-tert-butylbenzene; 1-BROMO-p-t-BUTYLBENZENE; 4-tert-Butylbromobenzene; 1-Bromo-4-(tert-butyl)benzene; 1-Bromo-4-tert-butylbenzene; 1-Bromo-4-(tert-butyl)benzene, tech; 2-(4-Bromophenyl)-2-methylpropane; 1-Bromo-4-(tert-butyl)benzene 98%; 4-叔-丁基溴苯; 1-溴-4-叔丁基苯

Database IDs

• CAS Number: 3972-65-4
• EC Number: 223-599-2
• MDL Number: MFCD00000108
• Beilstein Number: 1859117
• PubChem SID: 24855340; 24850136; 160970302
• PubChem CID: 77595

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2870545
• LogD (pH = 7.4): 4.2870545
• Log P: 4.2870545
• Molar Refractivity: 52.3467 cm^3
• Polarizability: 20.305614 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 13-16 °C(lit.); 13-16°C; 15-16°C; 15-16°C
• Boiling Point: 106-109°C/20mm; 231-232°C; 80-81 °C/2 mmHg(lit.); 80-81°C/12mm; 80-81°C/2mm
• Flash Point: 206.6 °F; 97 °C; 97°C; 97°C(206°F)
• Density: 1.229; 1.229 g/mL at 25 °C(lit.)
• Refractive Index: 1.5330; n20/D 1.533; n20/D 1.533(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-37; S:20-25-26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: (CH3)3CC6H4Br

DETAILS

MP Biomedicals - 05211312

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 253928

Packaging
5, 25, 100 g in glass bottle