4-(chloromethyl)-2-methoxypyridine

• ChemBase ID: 242947
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: n1c(cc(CCl)cc1)OC
• Canonical SMILES: COc1nccc(c1)CCl
• InChI: InChI=1S/C7H8ClNO/c1-10-7-4-6(5-8)2-3-9-7/h2-4H,5H2,1H3
• InChIKey: SDOUAZHZDPGZHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-methoxypyridine
• IUPAC Traditional name: 4-(chloromethyl)-2-methoxypyridine
• Synonyms: 4-(chloromethyl)-2-methoxypyridine

Database IDs

• CAS Number: 355013-79-5
• MDL Number: MFCD10698167
• PubChem SID: 164298857
• PubChem CID: 17948439

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7786412
• LogD (pH = 7.4): 1.7795897
• Log P: 1.7796017
• Molar Refractivity: 40.5447 cm^3
• Polarizability: 15.6283 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.027

Product Information

• Purity: 95%; 95+%; 98%