1,2-dibromobutane

• ChemBase ID: 110622
• Molecular Formular: C4H8Br2
• Molecular Mass: 215.91432
• Monoisotopic Mass: 213.89927426
• SMILES: CCC(Br)CBr
• Canonical SMILES: CCC(CBr)Br
• InChI: InChI=1S/C4H8Br2/c1-2-4(6)3-5/h4H,2-3H2,1H3
• InChIKey: CZWSZZHGSNZRMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibromobutane
• IUPAC Traditional name: 1,2-dibromobutane
• Synonyms: alpha-Butylene dibromide; α-BUTYLENE BROMIDE; 1,2-Dibromobutane; 1,2-二溴丁烷

Database IDs

• CAS Number: 533-98-2; 5408-86-6
• EC Number: 208-581-4
• MDL Number: MFCD00000157
• Beilstein Number: 1731380
• Merck Index: 141566
• PubChem SID: 162090513; 24855200
• PubChem CID: 10792

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8105927
• LogD (pH = 7.4): 2.8105927
• Log P: 2.8105927
• Molar Refractivity: 35.5654 cm^3
• Polarizability: 13.927847 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -65°C
• Boiling Point: 166-167°C; 59-60 °C/20 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.789; 1.789 g/mL at 25 °C(lit.)
• Refractive Index: 1.5141; n20/D 1.5141(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39; 9-26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319-H335; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: C2H5CH(Br)CH2Br

DETAILS

MP Biomedicals - 05215740

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 252328

Packaging
25 g in glass bottle