3,4-dibromohexane

• ChemBase ID: 147655
• Molecular Formular: C6H12Br2
• Molecular Mass: 243.96748
• Monoisotopic Mass: 241.93057438
• SMILES: CCC(C(CC)Br)Br
• Canonical SMILES: CCC(C(CC)Br)Br
• InChI: InChI=1S/C6H12Br2/c1-3-5(7)6(8)4-2/h5-6H,3-4H2,1-2H3
• InChIKey: VCQBYNRFLHNSKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dibromohexane
• IUPAC Traditional name: 3,4-dibromohexane
• Synonyms: 3,4-Dibromohexane; 3,4-二溴己烷

Database IDs

• CAS Number: 16230-28-7
• MDL Number: MFCD00239352
• PubChem SID: 162241842; 24868287
• PubChem CID: 5046330

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.74969
• LogD (pH = 7.4): 3.74969
• Log P: 3.74969
• Molar Refractivity: 44.5082 cm^3
• Polarizability: 17.453325 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 39 °C/0.8 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.594 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.507(lit.)

Safety Information

• 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: C2H5CH(Br)CH(Br)C2H5

DETAILS

Sigma Aldrich - 446610

Packaging
5 g in glass bottle