4-bromo-1,1,1-trimethoxybutane

• ChemBase ID: 146703
• Molecular Formular: C7H15BrO3
• Molecular Mass: 227.0962
• Monoisotopic Mass: 226.02045634
• SMILES: COC(CCCBr)(OC)OC
• Canonical SMILES: BrCCCC(OC)(OC)OC
• InChI: InChI=1S/C7H15BrO3/c1-9-7(10-2,11-3)5-4-6-8/h4-6H2,1-3H3
• InChIKey: QBLJMYITBNHQOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,1,1-trimethoxybutane
• IUPAC Traditional name: 4-bromo-1,1,1-trimethoxybutane
• Synonyms: 4-Bromo-1,1,1-trimethoxybutane; Trimethyl 4-bromoorthobutyrate; 4-溴-1,1,1-三甲氧基丁烷; 4-溴原丁酸三甲酯

Database IDs

• CAS Number: 55444-67-2
• MDL Number: MFCD00075197
• PubChem SID: 24860825; 162240895
• PubChem CID: 5187924

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0737715
• LogD (pH = 7.4): 2.0737715
• Log P: 2.0737715
• Molar Refractivity: 47.4282 cm^3
• Polarizability: 18.585667 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70 °C/0.7 mmHg(lit.)
• Flash Point: 163.4 °F; 73 °C
• Density: 1.309 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.456(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Linear Formula: Br(CH2)3C(OCH3)3

DETAILS

Sigma Aldrich - 340537

Packaging
1, 5 g in glass bottle