2,3-dibromopentane

• ChemBase ID: 138933
• Molecular Formular: C5H10Br2
• Molecular Mass: 229.9409
• Monoisotopic Mass: 227.91492432
• SMILES: CCC(C(C)Br)Br
• Canonical SMILES: CCC(C(Br)C)Br
• InChI: InChI=1S/C5H10Br2/c1-3-5(7)4(2)6/h4-5H,3H2,1-2H3
• InChIKey: LWBRXRHBXMVUEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromopentane
• IUPAC Traditional name: 2,3-dibromo-pentane
• Synonyms: 2,3-Dibromopentane, mixture of diastereomers; 2,3-二溴戊烷（非对映异构体混合物）

Database IDs

• CAS Number: 5398-25-4
• EC Number: 226-427-4
• MDL Number: MFCD00191990
• PubChem SID: 162233184
• PubChem CID: 95366

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2271676
• LogD (pH = 7.4): 3.2271676
• Log P: 3.2271676
• Molar Refractivity: 39.9842 cm^3
• Polarizability: 15.685099 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.671 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.508(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)CH3

DETAILS

Sigma Aldrich - 436194

Packaging
10 g in glass bottle