1-bromo-3-methoxypropane

• ChemBase ID: 10661
• Molecular Formular: C4H9BrO
• Molecular Mass: 153.01766
• Monoisotopic Mass: 151.98367691
• SMILES: COCCCBr
• Canonical SMILES: COCCCBr
• InChI: InChI=1S/C4H9BrO/c1-6-4-2-3-5/h2-4H2,1H3
• InChIKey: CEVMYGZHEJSOHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-methoxypropane
• IUPAC Traditional name: 1-bromo-3-methoxypropane
• Synonyms: 1-Bromo-3-methoxypropane

Database IDs

• CAS Number: 36865-41-5
• MDL Number: MFCD02258473
• PubChem SID: 160973968
• PubChem CID: 524551

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0344943
• LogD (pH = 7.4): 1.0344943
• Log P: 1.0344943
• Molar Refractivity: 30.2047 cm^3
• Polarizability: 11.637824 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 132°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%