1-(3-bromopropoxy)-2-methylbenzene

• ChemBase ID: 261094
• Molecular Formular: C10H13BrO
• Molecular Mass: 229.11362
• Monoisotopic Mass: 228.01497704
• SMILES: c1(c(C)cccc1)OCCCBr
• Canonical SMILES: BrCCCOc1ccccc1C
• InChI: InChI=1S/C10H13BrO/c1-9-5-2-3-6-10(9)12-8-4-7-11/h2-3,5-6H,4,7-8H2,1H3
• InChIKey: KZZRSCSVGUOXKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromopropoxy)-2-methylbenzene
• IUPAC Traditional name: 1-(3-bromopropoxy)-2-methylbenzene
• Synonyms: 1-(3-bromopropoxy)-2-methylbenzene

Database IDs

• MDL Number: MFCD02030876
• PubChem SID: 164317004
• PubChem CID: 1622574

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2389407
• LogD (pH = 7.4): 3.2389407
• Log P: 3.2389407
• Molar Refractivity: 54.7546 cm^3
• Polarizability: 20.93992 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.621

Product Information

• Purity: 95%