(1E)-1-bromoprop-1-ene

• ChemBase ID: 149256
• Molecular Formular: C3H5Br
• Molecular Mass: 120.9758
• Monoisotopic Mass: 119.95746216
• SMILES: C/C=C/Br
• Canonical SMILES: C/C=C/Br
• InChI: InChI=1S/C3H5Br/c1-2-3-4/h2-3H,1H3
• InChIKey: NNQDMQVWOWCVEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-1-bromoprop-1-ene; 1-bromoprop-1-ene
• IUPAC Traditional name: (1E)-1-bromoprop-1-ene; 1-bromoprop-1-ene
• Synonyms: trans-1-Bromo-1-propene; 1-Propenyl bromide; 1-Bromo-1-propene (cis and trans); 1-BROMO-1-PROPENE; 反式-1-溴-1-丙烯; 1-丙烯基 溴化物; 1-溴-1-丙烯（顺式和反式）

Database IDs

• CAS Number: 590-13-6; 590-15-8; 590-14-7
• EC Number: 209-671-6
• MDL Number: MFCD00000186
• Beilstein Number: 1719096
• PubChem SID: 24864359; 24892021; 162243424
• PubChem CID: 639660

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9753494
• LogD (pH = 7.4): 1.9753494
• Log P: 1.9753494
• Molar Refractivity: 23.2689 cm^3
• Polarizability: 8.817462 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -116 °C(lit.)
• Boiling Point: 58-63 °C(lit.); 64-65 °C(lit.)
• Flash Point: -15 °C; 39.2 °F; 4 °C; 5 °F
• Density: 1.408 g/mL at 25 °C(lit.); 1.413 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.453(lit.); n20/D 1.4538(lit.)

Safety Information

• RTECS: UC7080000
• 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; 11-36/37/38-53
• Safety Statements: 16-26; 26-36
• 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)
• RID/ADR: UN 1993 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%; 99%
• Contains: copper as stabilizer
• Linear Formula: CH3CH=CHBr

DETAILS

Sigma Aldrich - B78203

Packaging
100 g in glass bottle

Sigma Aldrich - 391107

Packaging
1, 5 g in ampule