methyl 4-(4-bromobutoxy)benzoate

• ChemBase ID: 249139
• Molecular Formular: C12H15BrO3
• Molecular Mass: 287.1497
• Monoisotopic Mass: 286.02045634
• SMILES: C(=O)(c1ccc(cc1)OCCCCBr)OC
• Canonical SMILES: BrCCCCOc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C12H15BrO3/c1-15-12(14)10-4-6-11(7-5-10)16-9-3-2-8-13/h4-7H,2-3,8-9H2,1H3
• InChIKey: YHSVDHUYRUPKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-bromobutoxy)benzoate
• IUPAC Traditional name: methyl 4-(4-bromobutoxy)benzoate
• Synonyms: methyl 4-(4-bromobutoxy)benzoate

Database IDs

• MDL Number: MFCD08447794
• PubChem SID: 164305049
• PubChem CID: 10979046

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.246359
• LogD (pH = 7.4): 3.246359
• Log P: 3.246359
• Molar Refractivity: 66.3833 cm^3
• Polarizability: 25.525911 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.725

Product Information

• Purity: 95%