5-(chloromethyl)-2-phenylpyridine

• ChemBase ID: 41234
• Molecular Formular: C12H10ClN
• Molecular Mass: 203.6675
• Monoisotopic Mass: 203.05017701
• SMILES: n1c(c2ccccc2)ccc(c1)CCl
• Canonical SMILES: ClCc1ccc(nc1)c1ccccc1
• InChI: InChI=1S/C12H10ClN/c13-8-10-6-7-12(14-9-10)11-4-2-1-3-5-11/h1-7,9H,8H2
• InChIKey: GKDIPQQWMXERFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-phenylpyridine
• IUPAC Traditional name: 5-(chloromethyl)-2-phenylpyridine
• Synonyms: alpha-Chloro-6-phenyl-3-picoline, [5-(Chloromethyl)pyridin-2-yl]benzene; 5-(Chloromethyl)-2-phenylpyridine

Database IDs

• CAS Number: 5229-40-3
• MDL Number: MFCD06200953
• PubChem SID: 162045997
• PubChem CID: 2763862

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.359071
• LogD (pH = 7.4): 3.375675
• Log P: 3.3758912
• Molar Refractivity: 58.5322 cm^3
• Polarizability: 24.078142 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50°C; 79-81 °C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 98%