5-(benzyloxy)-2-bromo-4-methylaniline

• ChemBase ID: 42980
• Molecular Formular: C14H14BrNO
• Molecular Mass: 292.17106
• Monoisotopic Mass: 291.02587607
• SMILES: c1c(c(cc(c1N)Br)C)OCc1ccccc1
• Canonical SMILES: Cc1cc(Br)c(cc1OCc1ccccc1)N
• InChI: InChI=1S/C14H14BrNO/c1-10-7-12(15)13(16)8-14(10)17-9-11-5-3-2-4-6-11/h2-8H,9,16H2,1H3
• InChIKey: FEMSDHJSFUHYSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-2-bromo-4-methylaniline
• IUPAC Traditional name: 5-(benzyloxy)-2-bromo-4-methylaniline
• Synonyms: 5-(Benzyloxy)-2-bromo-4-methylaniline

Database IDs

• CAS Number: 499770-88-6
• MDL Number: MFCD04973043
• PubChem SID: 162047743
• PubChem CID: 7018023

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.990407
• LogD (pH = 7.4): 3.9932592
• Log P: 3.9932957
• Molar Refractivity: 74.4982 cm^3
• Polarizability: 28.044455 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%