2-bromo-1,1,3-trimethoxypropane

• ChemBase ID: 158711
• Molecular Formular: C6H13BrO3
• Molecular Mass: 213.06962
• Monoisotopic Mass: 212.00480628
• SMILES: COCC(C(OC)OC)Br
• Canonical SMILES: COCC(C(OC)OC)Br
• InChI: InChI=1S/C6H13BrO3/c1-8-4-5(7)6(9-2)10-3/h5-6H,4H2,1-3H3
• InChIKey: GAFSXURUCDQGFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,1,3-trimethoxypropane
• IUPAC Traditional name: 2-bromo-1,1,3-trimethoxypropane
• Synonyms: 2-Bromo-1,1,3-trimethoxypropane

Database IDs

• CAS Number: 759-97-7
• EC Number: 212-074-3
• MDL Number: MFCD00191863
• PubChem SID: 162252847; 24864324
• PubChem CID: 94187

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2662287
• LogD (pH = 7.4): 1.2662287
• Log P: 1.2662287
• Molar Refractivity: 41.8341 cm^3
• Polarizability: 16.799095 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 54-55 °C/21 mmHg(lit.)
• Flash Point: 168.8 °F; 76 °C
• Density: 1.395 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.458(lit.)

Safety Information

• RTECS: TX4185000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 95%
• Linear Formula: CH3OCH2CH(Br)CH(OCH3)2

DETAILS

Sigma Aldrich - 390216

Packaging
5 g in glass bottle