3-(benzyloxy)-6-(bromomethyl)-2-chloropyridine

• ChemBase ID: 50963
• Molecular Formular: C13H11BrClNO
• Molecular Mass: 312.58954
• Monoisotopic Mass: 310.97125366
• SMILES: n1c(c(OCc2ccccc2)ccc1CBr)Cl
• Canonical SMILES: BrCc1ccc(c(n1)Cl)OCc1ccccc1
• InChI: InChI=1S/C13H11BrClNO/c14-8-11-6-7-12(13(15)16-11)17-9-10-4-2-1-3-5-10/h1-7H,8-9H2
• InChIKey: ICQURDJAVXXUMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-6-(bromomethyl)-2-chloropyridine
• IUPAC Traditional name: 3-(benzyloxy)-6-(bromomethyl)-2-chloropyridine
• Synonyms: Benzyl 6-(bromomethyl)-2-chloropyridin-3-yl ether; 3-(Benzyloxy)-6-(bromomethyl)-2-chloropyridine 95+%; Benzyl 6-(bromomethyl)-2-chloro-3-pyridinyl ether

Database IDs

• MDL Number: MFCD14584789
• PubChem SID: 162055726
• PubChem CID: 49757504

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.000804
• LogD (pH = 7.4): 4.0008063
• Log P: 4.0008063
• Molar Refractivity: 73.1712 cm^3
• Polarizability: 28.019606 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132 °C; 130-132°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%