1-(3-bromopropoxy)-4-methoxybenzene

• ChemBase ID: 31731
• Molecular Formular: C10H13BrO2
• Molecular Mass: 245.11302
• Monoisotopic Mass: 244.00989166
• SMILES: c1(ccc(cc1)OCCCBr)OC
• Canonical SMILES: BrCCCOc1ccc(cc1)OC
• InChI: InChI=1S/C10H13BrO2/c1-12-9-3-5-10(6-4-9)13-8-2-7-11/h3-6H,2,7-8H2,1H3
• InChIKey: FNLXODLTOAZUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromopropoxy)-4-methoxybenzene
• IUPAC Traditional name: 1-(3-bromopropoxy)-4-methoxybenzene
• Synonyms: 1-(3-Bromo-propoxy)-4-methoxy-benzene; 1-(3-bromopropoxy)-4-methoxybenzene

Database IDs

• CAS Number: 6267-37-4
• MDL Number: MFCD00596637
• PubChem SID: 160995038
• PubChem CID: 235996

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5678482
• LogD (pH = 7.4): 2.5678482
• Log P: 2.5678482
• Molar Refractivity: 56.1766 cm^3
• Polarizability: 21.747677 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.211

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%