1-bromo-2,2-dimethoxypropane

• ChemBase ID: 148947
• Molecular Formular: C5H11BrO2
• Molecular Mass: 183.04364
• Monoisotopic Mass: 181.99424159
• SMILES: CC(CBr)(OC)OC
• Canonical SMILES: BrCC(OC)(OC)C
• InChI: InChI=1S/C5H11BrO2/c1-5(4-6,7-2)8-3/h4H2,1-3H3
• InChIKey: SGTITUFGCGGICE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,2-dimethoxypropane
• IUPAC Traditional name: 1-bromo-2,2-dimethoxypropane
• Synonyms: Bromoacetone dimethyl acetal; 1-bromo-2,2-dimethoxypropane; 1-Bromo-2,2-dimethoxypropane; 1-溴-2,2-二甲氧基丙烷

Database IDs

• CAS Number: 126-38-5
• EC Number: 204-784-7
• MDL Number: MFCD00000208
• Beilstein Number: 2036095
• PubChem SID: 24852531; 162243117
• PubChem CID: 67175

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5014998
• LogD (pH = 7.4): 1.5014998
• Log P: 1.5014998
• Molar Refractivity: 36.1422 cm^3
• Polarizability: 14.218196 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-87 °C/80 mmHg(lit.); 83-87°C/80mm
• Flash Point: 105.8 °F; 40°C(104°F); 41 °C
• Density: 1.354; 1.355 g/mL at 25 °C(lit.)
• Refractive Index: 1.4470; n20/D 1.447(lit.)
• Hydrophobicity(logP): 0.387

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN3271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-27-36/37/39; 7-26-33-37-43
• 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

Product Information

• Purity: 95%; 97%; 98%
• Impurities: 1-2% 3-bromo-2-methoxy-1-propene
• Linear Formula: CH3C(OCH3)2CH2Br

DETAILS

Sigma Aldrich - 208809

Packaging
10, 50 g in glass bottle

REFERENCES

• Precursor, by treatment with LDA, of 2-methoxyallyl bromide, the enol ether of bromoacetone, useful for the introduction of the acetonyl group by alkylation of the Li-derivatives of nitriles, esters, ketones, acids, etc.: J. Org. Chem., 42, 2545 (1977).