1,3-dimethyl 2-bromopropanedioate

• ChemBase ID: 110118
• Molecular Formular: C5H7BrO4
• Molecular Mass: 211.01068
• Monoisotopic Mass: 209.9527707
• SMILES: COC(=O)C(Br)C(=O)OC
• Canonical SMILES: COC(=O)C(C(=O)OC)Br
• InChI: InChI=1S/C5H7BrO4/c1-9-4(7)3(6)5(8)10-2/h3H,1-2H3
• InChIKey: NEMOJKROKMMQBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-bromopropanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-bromopropanedioate
• Synonyms: Dimethyl bromomalonate; DIMETHYL BROMOMALONATE; 溴丙二酸二甲酯

Database IDs

• CAS Number: 868-26-8
• EC Number: 212-775-4
• MDL Number: MFCD00025865
• Beilstein Number: 971135
• PubChem SID: 24862117; 24850362; 162095786
• PubChem CID: 70087

CALCULATED PROPERTIES

• Acid pKa: 10.334731
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.78559315
• LogD (pH = 7.4): 0.7850955
• Log P: 0.7855995
• Molar Refractivity: 35.8987 cm^3
• Polarizability: 14.675106 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-108 °C/11 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.601 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.460(lit.); n20/D 1.462

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-37
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: ~90% (GC); 90%
• Grade: technical; technical grade
• Linear Formula: BrCH(COOCH3)2

DETAILS

MP Biomedicals - 05213805

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 359890

Packaging
5, 25 mL in glass bottle