1,3-dibromo-5-tert-butylbenzene

• ChemBase ID: 52925
• Molecular Formular: C10H12Br2
• Molecular Mass: 292.01028
• Monoisotopic Mass: 289.93057438
• SMILES: c1c(cc(cc1C(C)(C)C)Br)Br
• Canonical SMILES: CC(c1cc(Br)cc(c1)Br)(C)C
• InChI: InChI=1S/C10H12Br2/c1-10(2,3)7-4-8(11)6-9(12)5-7/h4-6H,1-3H3
• InChIKey: SSPNOMJZVHXOII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo-5-tert-butylbenzene
• IUPAC Traditional name: 1,3-dibromo-5-tert-butylbenzene
• Synonyms: 1,3-Dibromo-5-tert-butylbenzene; 5-(tert-Butyl)-1,3-dibromobenzene

Database IDs

• CAS Number: 129316-09-2
• MDL Number: MFCD06657956
• PubChem SID: 162057688
• PubChem CID: 2761170

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.055807
• LogD (pH = 7.4): 5.055807
• Log P: 5.055807
• Molar Refractivity: 59.9695 cm^3
• Polarizability: 23.257172 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 30-33°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 95%