2,3-dibromobut-2-ene-1,4-diol

• ChemBase ID: 78400
• Molecular Formular: C4H6Br2O2
• Molecular Mass: 245.89724
• Monoisotopic Mass: 243.87345343
• SMILES: OC/C(=C(\Br)/CO)/Br
• Canonical SMILES: OC/C(=C(/CO)\Br)/Br
• InChI: InChI=1S/C4H6Br2O2/c5-3(1-7)4(6)2-8/h7-8H,1-2H2
• InChIKey: MELXIJRBKWTTJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromobut-2-ene-1,4-diol; (2E)-2,3-dibromobut-2-ene-1,4-diol
• IUPAC Traditional name: 2,3-dibromobut-2-ene-1,4-diol; (2E)-2,3-dibromobut-2-ene-1,4-diol
• Synonyms: 2,3-DIBROMO-2-BUTENE-1,4-DIOL; trans-1,4-Dihydroxy-2,3-dibromo-2-butene; trans-2,3-Dibromo-2-butene-1,4-diol; trans-2,3-Dibromo-2-butene-1,4-diol; 2,3-二溴丁烯-1,4-二醇; 反-2,3-二溴-2-丁烯-1,4-二醇

Database IDs

• CAS Number: 21285-46-1; 3234-02-4
• EC Number: 244-313-2; 221-779-5
• MDL Number: MFCD00004698
• Beilstein Number: 1720775
• PubChem SID: 162043169; 24848605
• PubChem CID: 641240

CALCULATED PROPERTIES

• Acid pKa: 13.6916
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.121478684
• LogD (pH = 7.4): 0.12147847
• Log P: 0.12147869
• Molar Refractivity: 39.9406 cm^3
• Polarizability: 15.216607 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-115°C; 112-114 °C(lit.); 112-114°C

Safety Information

• Storage Warning: Irritant
• RTECS: EM6910000
• German water hazard class: 3
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: HOCH2C(Br)=C(Br)CH2OH

DETAILS

MP Biomedicals - 05209981

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 143707

Packaging
100 g in glass bottle