4-bromobutan-1-ol

• ChemBase ID: 88839
• Molecular Formular: C4H9BrO
• Molecular Mass: 153.01766
• Monoisotopic Mass: 151.98367691
• SMILES: BrCCCCO
• Canonical SMILES: OCCCCBr
• InChI: InChI=1S/C4H9BrO/c5-3-1-2-4-6/h6H,1-4H2
• InChIKey: SIJLYRDVTMMSIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobutan-1-ol
• IUPAC Traditional name: 4-bromobutan-1-ol
• Synonyms: Tetramethylene bromohydrin; 1-Bromo-4-hydroxybutane; 4-Bromobutan-1-ol 98%; 4-Bromo-1-butanol; 4-溴丁醇; 4-溴-1-丁醇

Database IDs

• CAS Number: 33036-62-3
• EC Number: 251-355-5
• MDL Number: MFCD00015387
• Beilstein Number: 1839430
• PubChem SID: 24890168; 162075737
• PubChem CID: 118388

CALCULATED PROPERTIES

• Acid pKa: 15.973406
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.90873045
• LogD (pH = 7.4): 0.90873045
• Log P: 0.90873045
• Molar Refractivity: 30.0981 cm^3
• Polarizability: 11.575259 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 56-58°C; 56-58°C
• Flash Point: 32°C(91°F); 44.6 °F; 7 °C; 7°C
• Density: 1.68

Safety Information

• Storage Warning: Flammable/Irritant/Keep Cold
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; III
• Risk Statements: 10-36/37/38; 11-36/37/38
• Safety Statements: 23-26-37-60; 26
• 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 1987 3/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ≥85% (as solvent-free, GC)
• Grade: technical
• Linear Formula: BrCH2CH2CH2CH2OH

DETAILS

Sigma Aldrich - 95517

Analysis Note
contains varying amounts of tetrahydrofuran as solvent
Packaging
2.5 g in glass bottle