1,7-dimethyl 2,6-dibromoheptanedioate

• ChemBase ID: 148914
• Molecular Formular: C9H14Br2O4
• Molecular Mass: 346.01306
• Monoisotopic Mass: 343.92588293
• SMILES: COC(=O)C(CCCC(C(=O)OC)Br)Br
• Canonical SMILES: COC(=O)C(CCCC(C(=O)OC)Br)Br
• InChI: InChI=1S/C9H14Br2O4/c1-14-8(12)6(10)4-3-5-7(11)9(13)15-2/h6-7H,3-5H2,1-2H3
• InChIKey: AWWJYEJSCIDADZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dimethyl 2,6-dibromoheptanedioate
• IUPAC Traditional name: 1,7-dimethyl 2,6-dibromoheptanedioate
• Synonyms: 2,6-Dibromoheptanedioic acid dimethyl ester; Dimethyl 2,6-dibromoheptanedioate; 2,6-二溴庚二酸二甲基酯; 2,6-二溴庚二酸二甲酯

Database IDs

• CAS Number: 868-73-5
• MDL Number: MFCD00192080
• PubChem SID: 162243085; 24866099
• PubChem CID: 324858

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5650535
• LogD (pH = 7.4): 2.5650535
• Log P: 2.5650535
• Molar Refractivity: 61.9316 cm^3
• Polarizability: 24.832132 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-140 °C/0.01 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.59 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.501(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH2[CH2CH(Br)CO2CH3]2

DETAILS

Sigma Aldrich - 419214

Packaging
10, 50 mL in glass bottle