methyl 3-(4-bromobutoxy)benzoate

• ChemBase ID: 249138
• Molecular Formular: C12H15BrO3
• Molecular Mass: 287.1497
• Monoisotopic Mass: 286.02045634
• SMILES: C(=O)(c1cc(OCCCCBr)ccc1)OC
• Canonical SMILES: BrCCCCOc1cccc(c1)C(=O)OC
• InChI: InChI=1S/C12H15BrO3/c1-15-12(14)10-5-4-6-11(9-10)16-8-3-2-7-13/h4-6,9H,2-3,7-8H2,1H3
• InChIKey: SAIREJQHCVPLLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-bromobutoxy)benzoate
• IUPAC Traditional name: methyl 3-(4-bromobutoxy)benzoate
• Synonyms: methyl 3-(4-bromobutoxy)benzoate

Database IDs

• MDL Number: MFCD12192961
• PubChem SID: 164305048
• PubChem CID: 10891481

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: 25.526411 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%