1,2-dibromo-4-tert-butylbenzene

• ChemBase ID: 134655
• Molecular Formular: C10H12Br2
• Molecular Mass: 292.01028
• Monoisotopic Mass: 289.93057438
• SMILES: CC(C)(C)c1ccc(c(c1)Br)Br
• Canonical SMILES: Brc1ccc(cc1Br)C(C)(C)C
• InChI: InChI=1S/C10H12Br2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6H,1-3H3
• InChIKey: LZOUMICSOKCMJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-4-tert-butylbenzene
• IUPAC Traditional name: 1,2-dibromo-4-tert-butylbenzene
• Synonyms: 1,2-Dibromo-4-tert-butylbenzene; 1,2-二溴-4-叔丁基苯

Database IDs

• CAS Number: 6683-75-6
• MDL Number: MFCD05664303
• PubChem SID: 24881440; 162228931
• PubChem CID: 12250805

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: 23.262388 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Boiling Point: 281-282 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.557 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5710(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: Br2C6H3C(CH3)3