2,3-dibromohexane

• ChemBase ID: 147870
• Molecular Formular: C6H12Br2
• Molecular Mass: 243.96748
• Monoisotopic Mass: 241.93057438
• SMILES: CCCC(C(C)Br)Br
• Canonical SMILES: CCCC(C(Br)C)Br
• InChI: InChI=1S/C6H12Br2/c1-3-4-6(8)5(2)7/h5-6H,3-4H2,1-2H3
• InChIKey: CHNCACSQVNDLSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromohexane
• IUPAC Traditional name: 2,3-dibromohexane
• Synonyms: 2,3-Dibromohexane, mixture of diastereomers; 2,3-二溴己烷（非对映异构体混合物）

Database IDs

• CAS Number: 6423-02-5
• MDL Number: MFCD00239347
• PubChem SID: 162242052; 24868286
• PubChem CID: 522124

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6717362
• LogD (pH = 7.4): 3.6717362
• Log P: 3.6717362
• Molar Refractivity: 44.5852 cm^3
• Polarizability: 17.453201 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90 °C/16 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.581 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.503(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

Product Information

• Purity: 98%
• Linear Formula: CH3CH2CH2CH(Br)CH(Br)CH3

DETAILS

Sigma Aldrich - 446602

Packaging
5 g in glass bottle