1-bromo-2-methylprop-1-ene

• ChemBase ID: 63749
• Molecular Formular: C4H7Br
• Molecular Mass: 135.00238
• Monoisotopic Mass: 133.97311222
• SMILES: C(=C(C)C)Br
• Canonical SMILES: BrC=C(C)C
• InChI: InChI=1S/C4H7Br/c1-4(2)3-5/h3H,1-2H3
• InChIKey: DEFNUDNHTUZJAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-methylprop-1-ene
• IUPAC Traditional name: 1-bromo-2-methylprop-1-ene
• Synonyms: 1-bromo-2-methylprop-1-ene; 1-Bromo-2-methyl-1-propene; Isocrotyl bromide; 1-Bromo-2-methyl-1-propene; 1-溴-2-甲基-1-丙烯

Database IDs

• CAS Number: 3017-69-4
• MDL Number: MFCD00009885
• Beilstein Number: 1733844
• PubChem SID: 162029488; 24856737
• PubChem CID: 98560

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2187107
• LogD (pH = 7.4): 2.2187107
• Log P: 2.2187107
• Molar Refractivity: 27.5509 cm^3
• Polarizability: 10.606929 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92 °C(lit.)
• Flash Point: 44.6 °F; 7 °C
• Density: 1.318 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.462; n20/D 1.462(lit.)
• Hydrophobicity(logP): 2.539

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-33
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: 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: ≥98.0% (GC); 95%; 97%; 98%
• Grade: purum
• Linear Formula: (CH3)2C=CHBr

DETAILS

Sigma Aldrich - 277142

Other Notes
May darken in storage
Packaging
10, 50 g in ampule