3-bromo-5-methyloxolan-2-one

• ChemBase ID: 150907
• Molecular Formular: C5H7BrO2
• Molecular Mass: 179.01188
• Monoisotopic Mass: 177.96294146
• SMILES: CC1CC(C(=O)O1)Br
• Canonical SMILES: CC1OC(=O)C(C1)Br
• InChI: InChI=1S/C5H7BrO2/c1-3-2-4(6)5(7)8-3/h3-4H,2H2,1H3
• InChIKey: FLOKBGAYTGLYGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methyloxolan-2-one
• IUPAC Traditional name: 3-bromo-5-methyloxolan-2-one
• Synonyms: 2-Bromo-4-hydroxyvaleric acid γ-lactone; α-Bromo-γ-valerolactone, mixture of cis and trans; 2-溴-4-羟基戊酸-γ-内酯; α-溴-γ-戊內酯，顺式和反式混合物

Database IDs

• CAS Number: 25966-39-6
• EC Number: 247-380-6
• MDL Number: MFCD00005388
• PubChem SID: 162245067; 24847602
• PubChem CID: 98229

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1623535
• LogD (pH = 7.4): 1.1623535
• Log P: 1.1623535
• Molar Refractivity: 32.21 cm^3
• Polarizability: 12.967259 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.627 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.493(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: H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• 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: 97%
• Empirical Formula (Hill Notation): C5H7BrO2

DETAILS

Sigma Aldrich - 124184

Packaging
10 g in glass bottle