1-bromo-3-tert-butylbenzene

• ChemBase ID: 74872
• Molecular Formular: C10H13Br
• Molecular Mass: 213.11422
• Monoisotopic Mass: 212.02006242
• SMILES: Brc1cc(ccc1)C(C)(C)C
• Canonical SMILES: Brc1cccc(c1)C(C)(C)C
• InChI: InChI=1S/C10H13Br/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,1-3H3
• InChIKey: FDXXHPYFJDKWJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-tert-butylbenzene
• IUPAC Traditional name: 1-bromo-3-tert-butylbenzene
• Synonyms: 1-Bromo-3-(tert-butyl)benzene; 3-(tert-Butyl)bromobenzene 99%; 1-Bromo-3-(tert-butyl)benzene

Database IDs

• CAS Number: 3972-64-3
• MDL Number: MFCD00234661
• PubChem SID: 162039790
• PubChem CID: 343798

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: 20.305746 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-98°C/10mm
• Density: 1.251
• Refractive Index: 1.53

Safety Information

• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 95+%