1-bromo-4-fluorobutane

• ChemBase ID: 97001
• Molecular Formular: C4H8BrF
• Molecular Mass: 155.0087232
• Monoisotopic Mass: 153.97934048
• SMILES: BrCCCCF
• Canonical SMILES: FCCCCBr
• InChI: InChI=1S/C4H8BrF/c5-3-1-2-4-6/h1-4H2
• InChIKey: WMCUHRDQSHQNRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-fluorobutane
• IUPAC Traditional name: 1-bromo-4-fluorobutane
• Synonyms: 1-Bromo-4-fluorobutane; 4-Fluorobutyl bromide; 1-Bromo-4-fluorobutane 98%; 1-溴-4-氟丁烷

Database IDs

• CAS Number: 462-72-6
• MDL Number: MFCD00209551
• PubChem SID: 24867164; 162083631
• PubChem CID: 10022

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7998222
• LogD (pH = 7.4): 1.7998222
• Log P: 1.7998222
• Molar Refractivity: 28.406 cm^3
• Polarizability: 10.781039 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 134-135 °C(lit.); 134-135°C
• Flash Point: 113 °F; 45 °C; 45°C
• Density: 1.444; 1.444 g/mL at 25 °C(lit.)
• Refractive Index: 1.439; n20/D 1.439(lit.)

Safety Information

• Storage Warning: Flammable/Harmful
• RTECS: EJ6229000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-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 3

Product Information

• Purity: 98%
• Linear Formula: F(CH2)4Br

DETAILS

Sigma Aldrich - 434027

Packaging
5 g in glass bottle