5-bromo-2-methylpent-2-ene

• ChemBase ID: 86900
• Molecular Formular: C6H11Br
• Molecular Mass: 163.05554
• Monoisotopic Mass: 162.00441235
• SMILES: BrCCC=C(C)C
• Canonical SMILES: BrCCC=C(C)C
• InChI: InChI=1S/C6H11Br/c1-6(2)4-3-5-7/h4H,3,5H2,1-2H3
• InChIKey: UNXURIHDFUQNOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methylpent-2-ene
• IUPAC Traditional name: 5-bromo-2-methylpent-2-ene
• Synonyms: 5-Bromo-2-methylpent-2-ene; 5-Bromo-2-methyl-2-pentene; 5-溴-2-甲基-2-戊烯

Database IDs

• CAS Number: 2270-59-9
• MDL Number: MFCD00009887
• Beilstein Number: 1735749
• PubChem SID: 24855744; 162074016
• PubChem CID: 137521

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6714172
• LogD (pH = 7.4): 2.6714172
• Log P: 2.6714172
• Molar Refractivity: 38.169 cm^3
• Polarizability: 14.204119 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 152-154 °C(lit.); 50°C/20mm
• Flash Point: 22 °C; 23°C(73°F); 71.6 °F
• Density: 1.217 g/mL at 25 °C(lit.); 1.219
• Refractive Index: 1.4775; n20/D 1.476(lit.); n20/D 1.477

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; III
• Risk Statements: 10-36/37/38
• Safety Statements: 23-26-37; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 97%
• Grade: purum
• Linear Formula: BrCH2CH2CH=C(CH3)2

DETAILS

Sigma Aldrich - 262501

Packaging
1, 5 g in glass bottle