3-bromo-1,1-dimethoxypropane

• ChemBase ID: 149378
• Molecular Formular: C5H11BrO2
• Molecular Mass: 183.04364
• Monoisotopic Mass: 181.99424159
• SMILES: COC(CCBr)OC
• Canonical SMILES: BrCCC(OC)OC
• InChI: InChI=1S/C5H11BrO2/c1-7-5(8-2)3-4-6/h5H,3-4H2,1-2H3
• InChIKey: ODZZAIFAQLODKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1,1-dimethoxypropane
• IUPAC Traditional name: 3-bromo-1,1-dimethoxypropane
• Synonyms: 3-Bromopropionaldehyde dimethyl acetal; 1-Bromo-3,3-dimethoxypropane; 3-Bromopropionaldehyde dimethyl acetal, stab.; 3-Bromopropionaldehyde dimethyl acetal; 3-Bromo-1,1-dimethoxypropane; 3-溴丙醛二甲缩醛; 3-溴丙醛 二甲基 乙缩醛

Database IDs

• CAS Number: 36255-44-4
• EC Number: 252-936-6
• MDL Number: MFCD00013245
• Beilstein Number: 1697640
• PubChem SID: 162243544; 24856474
• PubChem CID: 118932

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5237402
• LogD (pH = 7.4): 1.5237402
• Log P: 1.5237402
• Molar Refractivity: 35.5722 cm^3
• Polarizability: 14.215736 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 58-60 °C/17 mmHg(lit.); 58-60°C/17mm
• Flash Point: 114.8 °F; 45°C(113°F); 46 °C
• Density: 1.341; 1.341 g/mL at 25 °C(lit.)
• Refractive Index: 1.4470; n20/D 1.449(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; 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
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%; 95+%; 97%; tech. 90%
• Grade: technical grade
• Linear Formula: BrCH2CH2CH(OCH3)2

DETAILS

Sigma Aldrich - 272477

Packaging
5 g in glass bottle