5-(benzyloxy)-6-bromopyridine-2-carbaldehyde

• ChemBase ID: 45170
• Molecular Formular: C13H10BrNO2
• Molecular Mass: 292.128
• Monoisotopic Mass: 290.98949057
• SMILES: n1c(c(OCc2ccccc2)ccc1C=O)Br
• Canonical SMILES: O=Cc1ccc(c(n1)Br)OCc1ccccc1
• InChI: InChI=1S/C13H10BrNO2/c14-13-12(7-6-11(8-16)15-13)17-9-10-4-2-1-3-5-10/h1-8H,9H2
• InChIKey: HFYZXABRKXSZPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-6-bromopyridine-2-carbaldehyde
• IUPAC Traditional name: 5-(benzyloxy)-6-bromopyridine-2-carbaldehyde
• Synonyms: 5-(Benzyloxy)-6-bromopicolinaldehyde; 5-(Benzyloxy)-6-bromo-2-pyridinecarbaldehyde; 5-(Benzyloxy)-6-bromopicolinaldehyde

Database IDs

• MDL Number: MFCD13193072
• PubChem SID: 162049933
• PubChem CID: 45588406

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6836948
• LogD (pH = 7.4): 3.6836953
• Log P: 3.6836953
• Molar Refractivity: 69.6407 cm^3
• Polarizability: 26.282846 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111 °C; 109-111°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%
• Empirical Formula (Hill Notation): C13H10BrNO2

DETAILS

Sigma Aldrich - ADE000797

Other Notes
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