3-bromo-2-methylprop-1-ene

• ChemBase ID: 16291
• Molecular Formular: C4H7Br
• Molecular Mass: 135.00238
• Monoisotopic Mass: 133.97311222
• SMILES: C(=C)(CBr)C
• Canonical SMILES: CC(=C)CBr
• InChI: InChI=1S/C4H7Br/c1-4(2)3-5/h1,3H2,2H3
• InChIKey: USEGQJLHQSTGHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methylprop-1-ene
• IUPAC Traditional name: 3-bromo-2-methylprop-1-ene
• Synonyms: 3-Bromo-2-methylpropene; Methylallyl bromide; 3-Bromo-2-methylprop-1-ene; Methallyl bromide; 3-Bromo-2-methylpropene; 甲基烯丙基溴; 甲基烯丙溴; 3-溴-2-甲基丙烯

Database IDs

• CAS Number: 1458-98-6
• MDL Number: MFCD00134155
• PubChem SID: 24861353; 160979598
• PubChem CID: 357785

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9961212
• LogD (pH = 7.4): 1.9961212
• Log P: 1.9961212
• Molar Refractivity: 27.7405 cm^3
• Polarizability: 10.5942135 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 95°C
• Boiling Point: 94-95 °C(lit.); 94-95°C
• Flash Point: 44.6 °F; 7 °C; 7°C
• Density: 1.339; 1.339 g/mL at 25 °C(lit.)
• Refractive Index: 1,4720; n20/D 1.472(lit.)
• Hydrophobicity(logP): 2.049

Safety Information

• Storage Warning: Highly Flammable/Corrosive/Keep Cold; LACHRYMATOR, FLAMMABLE
• European Hazard Symbols: Corrosive (C); Flammable (F); Nature polluting (N)
• UN Number: 2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/22-34-51/53
• Safety Statements: 9-16-26-29-36/37/39-45-61
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H314-H332
• GHS Precautionary statements: P210-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 2924 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Impurities: 0.1% hydroquinone
• Linear Formula: H2C=C(CH3)CH2Br

DETAILS

Sigma Aldrich - 345830

Application
Used in a study of chiral phase transfer alkylation leading to (S)-α-alkylcysteines.1
Packaging
5, 25 mL in glass bottle