1,2-dibromo-3,3-dimethylbutane

• ChemBase ID: 137607
• Molecular Formular: C6H12Br2
• Molecular Mass: 243.96748
• Monoisotopic Mass: 241.93057438
• SMILES: CC(C)(C)C(CBr)Br
• Canonical SMILES: BrCC(C(C)(C)C)Br
• InChI: InChI=1S/C6H12Br2/c1-6(2,3)5(8)4-7/h5H,4H2,1-3H3
• InChIKey: WNIGXZWEUAJOHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromo-3,3-dimethylbutane
• IUPAC Traditional name: 1,2-dibromo-3,3-dimethylbutane
• Synonyms: 1,2-Dibromo-3,3-dimethylbutane; 1,2-二溴-3,3-二甲基丁烷

Database IDs

• CAS Number: 640-21-1
• MDL Number: MFCD00075421
• PubChem SID: 162231869; 24861631
• PubChem CID: 317067

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5535662
• LogD (pH = 7.4): 3.5535662
• Log P: 3.5535662
• Molar Refractivity: 44.4351 cm^3
• Polarizability: 17.451855 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73 °C/3 mmHg(lit.)
• Flash Point: 183.2 °F; 84 °C
• Density: 1.61 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5053(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (CH3)3CCH(Br)CH2Br