6-(chloromethyl)phenanthridine

• ChemBase ID: 249458
• Molecular Formular: C14H10ClN
• Molecular Mass: 227.6889
• Monoisotopic Mass: 227.05017701
• SMILES: n1c(c2c(c3c1cccc3)cccc2)CCl
• Canonical SMILES: ClCc1nc2ccccc2c2c1cccc2
• InChI: InChI=1S/C14H10ClN/c15-9-14-12-7-2-1-5-10(12)11-6-3-4-8-13(11)16-14/h1-8H,9H2
• InChIKey: LIFHMKCDDVTICL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)phenanthridine
• IUPAC Traditional name: 6-(chloromethyl)phenanthridine
• Synonyms: 6-(chloromethyl)phenanthridine

Database IDs

• CAS Number: 40484-36-4
• MDL Number: MFCD06655824
• PubChem SID: 164305368
• PubChem CID: 222275

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7827623
• LogD (pH = 7.4): 3.789011
• Log P: 3.789091
• Molar Refractivity: 65.7742 cm^3
• Polarizability: 28.238045 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.765

Product Information

• Purity: 95%