1,2-dibromohexane

• ChemBase ID: 79236
• Molecular Formular: C6H12Br2
• Molecular Mass: 243.96748
• Monoisotopic Mass: 241.93057438
• SMILES: BrCC(CCCC)Br
• Canonical SMILES: CCCCC(CBr)Br
• InChI: InChI=1S/C6H12Br2/c1-2-3-4-6(8)5-7/h6H,2-5H2,1H3
• InChIKey: NUUUANNAZVEWHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromohexane
• IUPAC Traditional name: 1,2-dibromohexane
• Synonyms: 1,2-Dibromohexane; 1,2-Dibromohexane; 1,2-二溴己烷

Database IDs

• CAS Number: 624-20-4
• MDL Number: MFCD00239346
• PubChem SID: 162043999; 24868285
• PubChem CID: 102451

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.69973
• LogD (pH = 7.4): 3.69973
• Log P: 3.69973
• Molar Refractivity: 44.7674 cm^3
• Polarizability: 17.451601 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 89-90 °C/18 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.577 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.503(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)3CH(Br)CH2Br

DETAILS

Sigma Aldrich - 446599

Packaging
5 g in glass bottle