2-bromohexanoyl bromide

• ChemBase ID: 150876
• Molecular Formular: C6H10Br2O
• Molecular Mass: 257.951
• Monoisotopic Mass: 255.90983894
• SMILES: CCCCC(C(=O)Br)Br
• Canonical SMILES: CCCCC(C(=O)Br)Br
• InChI: InChI=1S/C6H10Br2O/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3
• InChIKey: CSFUYRGXBNPTSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromohexanoyl bromide
• IUPAC Traditional name: 2-bromohexanoyl bromide
• Synonyms: 2-Bromohexanoyl bromide; 2-溴己酰溴

Database IDs

• CAS Number: 54971-26-5
• EC Number: 259-417-3
• MDL Number: MFCD00000161
• PubChem SID: 162245036; 24858546
• PubChem CID: 3016923

CALCULATED PROPERTIES

• Acid pKa: 18.029068
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1632998
• LogD (pH = 7.4): 3.1632998
• Log P: 3.1632998
• Molar Refractivity: 45.0577 cm^3
• Polarizability: 17.720078 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-90 °C/12 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.628 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.503(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 95%
• Linear Formula: CH3(CH2)3CH(Br)COBr

DETAILS

Sigma Aldrich - 306924

Packaging
10, 50 g in glass bottle