3-bromo-5-(dimethoxymethyl)pyridine

• ChemBase ID: 44912
• Molecular Formular: C8H10BrNO2
• Molecular Mass: 232.0745
• Monoisotopic Mass: 230.98949057
• SMILES: c1(cncc(c1)C(OC)OC)Br
• Canonical SMILES: COC(c1cncc(c1)Br)OC
• InChI: InChI=1S/C8H10BrNO2/c1-11-8(12-2)6-3-7(9)5-10-4-6/h3-5,8H,1-2H3
• InChIKey: BNRIHZWATOCKDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(dimethoxymethyl)pyridine
• IUPAC Traditional name: 3-bromo-5-(dimethoxymethyl)pyridine
• Synonyms: 3-Bromo-5-(dimethoxymethyl)pyridine; 3-Bromo-5-(dimethoxymethyl)pyridine

Database IDs

• CAS Number: 163163-79-9
• MDL Number: MFCD10699139
• PubChem SID: 162049675
• PubChem CID: 10059799

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6782302
• LogD (pH = 7.4): 1.6789955
• Log P: 1.6790053
• Molar Refractivity: 48.8721 cm^3
• Polarizability: 19.23645 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.442 g/mL at 25 °C
• Refractive Index: n20/D 1.553

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H10BrNO2

DETAILS

Sigma Aldrich - ADE000686

Other Notes
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