1,3-dibromobutane

• ChemBase ID: 92816
• Molecular Formular: C4H8Br2
• Molecular Mass: 215.91432
• Monoisotopic Mass: 213.89927426
• SMILES: BrCCC(C)Br
• Canonical SMILES: BrCCC(Br)C
• InChI: InChI=1S/C4H8Br2/c1-4(6)2-3-5/h4H,2-3H2,1H3
• InChIKey: XZNGUVQDFJHPLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromobutane
• IUPAC Traditional name: butane, 1,3-dibromo-
• Synonyms: 1,3-Dibromobutane; 1,3-Butylenebromide; 1,3-Dibromobutane; 1,3-Butylene bromide; 1,3-溴丁烷; 1,3-二溴丁烷

Database IDs

• CAS Number: 107-80-2
• EC Number: 203-520-8
• MDL Number: MFCD00000152
• Beilstein Number: 1731231
• PubChem SID: 162079514; 24849619
• PubChem CID: 7889

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3480299
• LogD (pH = 7.4): 2.3480299
• Log P: 2.3480299
• Molar Refractivity: 35.9068 cm^3
• Polarizability: 13.926892 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 173-176°C; 175 °C(lit.)
• Flash Point: None
• Density: 1.789; 1.8 g/mL at 25 °C(lit.)
• Refractive Index: 1.5095; n20/D 1.5080(lit.)
• Hydrophobicity(logP): 2.516

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CH3CHBrCH2CH2Br

DETAILS

MP Biomedicals - 05201773

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 156574

Packaging
25, 100 g in glass bottle