3-bromo-3-methyloxolan-2-one

• ChemBase ID: 151317
• Molecular Formular: C5H7BrO2
• Molecular Mass: 179.01188
• Monoisotopic Mass: 177.96294146
• SMILES: CC1(CCOC1=O)Br
• Canonical SMILES: O=C1OCCC1(C)Br
• InChI: InChI=1S/C5H7BrO2/c1-5(6)2-3-8-4(5)7/h2-3H2,1H3
• InChIKey: MXEVTHILFFSWOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-3-methyloxolan-2-one
• IUPAC Traditional name: 3-bromo-3-methyloxolan-2-one
• Synonyms: α-Bromo-α-methyl-γ-butyrolactone; α-溴-α-甲基-γ-丁内酯

Database IDs

• CAS Number: 33693-67-3
• EC Number: 251-639-9
• MDL Number: MFCD00191853
• PubChem SID: 24864525; 162245473
• PubChem CID: 99840

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1785444
• LogD (pH = 7.4): 1.1785444
• Log P: 1.1785444
• Molar Refractivity: 32.5045 cm^3
• Polarizability: 12.96873 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112 °C/13 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.581 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.494(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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C5H7BrO2

DETAILS

Sigma Aldrich - 393568

Packaging
25 mL in glass bottle