(2R,3S)-2,3-dibromobutane

• ChemBase ID: 149466
• Molecular Formular: C4H8Br2
• Molecular Mass: 215.91432
• Monoisotopic Mass: 213.89927426
• SMILES: C[C@H]([C@H](C)Br)Br
• Canonical SMILES: C[C@H]([C@@H](Br)C)Br
• InChI: InChI=1S/C4H8Br2/c1-3(5)4(2)6/h3-4H,1-2H3/t3-,4+
• InChIKey: BXXWFOGWXLJPPA-ZXZARUISSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2,3-dibromobutane
• IUPAC Traditional name: (2R,3S)-2,3-dibromobutane
• Synonyms: meso-2,3-Dibromobutane; 内消旋2,3-二溴戊烷

Database IDs

• CAS Number: 5780-13-2
• EC Number: 226-476-1
• PubChem SID: 162243631; 24864474
• PubChem CID: 98508

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7046452
• LogD (pH = 7.4): 2.7046452
• Log P: 2.7046452
• Molar Refractivity: 35.4602 cm^3
• Polarizability: 13.929261 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73-74 °C/47 mmHg(lit.)
• Flash Point: 105 °C; 221 °F
• Density: 1.767 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.51(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3CH(Br)CH(Br)CH3

DETAILS

Sigma Aldrich - 392642

Packaging
25 mL in glass bottle