1,6-diethyl (2S,5R)-2,5-dibromohexanedioate

• ChemBase ID: 150226
• Molecular Formular: C10H16Br2O4
• Molecular Mass: 360.03964
• Monoisotopic Mass: 357.94153299
• SMILES: CCOC(=O)[C@@H](CC[C@@H](C(=O)OCC)Br)Br
• Canonical SMILES: CCOC(=O)[C@H](CC[C@H](C(=O)OCC)Br)Br
• InChI: InChI=1S/C10H16Br2O4/c1-3-15-9(13)7(11)5-6-8(12)10(14)16-4-2/h7-8H,3-6H2,1-2H3/t7-,8+
• InChIKey: UBCNJHBDCUBIPB-OCAPTIKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-diethyl (2S,5R)-2,5-dibromohexanedioate
• IUPAC Traditional name: 1,6-diethyl (2S,5R)-2,5-dibromohexanedioate
• Synonyms: (2R,5S)-rel-Diethyl 2,5-dibromohexanedioate; Meso-2,5-dibromoadipic acid diethyl ester; Diethyl meso-2,5-dibromoadipate; 2,5-二溴己二酸二乙酯

Database IDs

• CAS Number: 54221-37-3; 869-10-3
• MDL Number: MFCD00075379
• PubChem SID: 162244387; 24861319
• PubChem CID: 6994100

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8341007
• LogD (pH = 7.4): 2.8341007
• Log P: 2.8341007
• Molar Refractivity: 66.8278 cm^3
• Polarizability: 26.605337 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-67 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95+%; 98%
• Linear Formula: [-CH2CH(Br)CO2C2H5]2

DETAILS

Sigma Aldrich - 347191

Packaging
5, 25 g in glass bottle