3-bromo-2-(methoxymethyl)aniline

• ChemBase ID: 262366
• Molecular Formular: C8H10BrNO
• Molecular Mass: 216.0751
• Monoisotopic Mass: 214.99457595
• SMILES: c1(c(N)cccc1Br)COC
• Canonical SMILES: COCc1c(N)cccc1Br
• InChI: InChI=1S/C8H10BrNO/c1-11-5-6-7(9)3-2-4-8(6)10/h2-4H,5,10H2,1H3
• InChIKey: HUPZHEAJNZJLJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-(methoxymethyl)aniline
• IUPAC Traditional name: 3-bromo-2-(methoxymethyl)aniline
• Synonyms: 3-bromo-2-(methoxymethyl)aniline

Database IDs

• MDL Number: MFCD11645709
• PubChem SID: 164318276
• PubChem CID: 43349731

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7881659
• LogD (pH = 7.4): 1.7888407
• Log P: 1.7888492
• Molar Refractivity: 49.9483 cm^3
• Polarizability: 18.647413 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.806

Product Information

• Purity: 95%