1,4-dibromobutane

• ChemBase ID: 70071
• Molecular Formular: C4H8Br2
• Molecular Mass: 215.91432
• Monoisotopic Mass: 213.89927426
• SMILES: C(CCCBr)Br
• Canonical SMILES: BrCCCCBr
• InChI: InChI=1S/C4H8Br2/c5-3-1-2-4-6/h1-4H2
• InChIKey: ULTHEAFYOOPTTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibromobutane
• IUPAC Traditional name: 1,4-dibromobutane
• Synonyms: Tetramethylene dibromide; 1,4-Dibromobutane; 1,4-Dibromobutane; 丁撑二溴; 1,4-二溴丁烷

Database IDs

• CAS Number: 110-52-1
• EC Number: 203-775-5
• MDL Number: MFCD00000261
• Beilstein Number: 1071199
• PubChem SID: 162035796; 24848480
• PubChem CID: 8056

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4488175
• LogD (pH = 7.4): 2.4488175
• Log P: 2.4488175
• Molar Refractivity: 36.1326 cm^3
• Polarizability: 13.925447 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -20 °C(lit.); -20°C
• Boiling Point: 194-196°C; 63-65 °C/6 mmHg(lit.)
• Flash Point: 110 °C; 131°C(267°F); 230 °F
• Density: 1.808 g/mL at 25 °C(lit.); 1.820
• Refractive Index: 1.5186; n20/D 1.519; n20/D 1.519(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: EJ7565000
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41; 36/37/38
• Safety Statements: 26-37; 26-39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: ≥98.0% (GC); 95+%; 98%; 98+%; 99%
• Grade: purum
• Linear Formula: Br(CH2)4Br

DETAILS

MP Biomedicals - 05209982

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 140805

Packaging
100, 500 g in glass bottle