2-(1-chloroethyl)anthracene

• ChemBase ID: 164284
• Molecular Formular: C16H13Cl
• Molecular Mass: 240.72742
• Monoisotopic Mass: 240.0705781
• SMILES: c1ccc2c(c1)cc1c(c2)ccc(c1)C(Cl)C
• Canonical SMILES: CC(c1ccc2c(c1)cc1c(c2)cccc1)Cl
• InChI: InChI=1S/C16H13Cl/c1-11(17)12-6-7-15-9-13-4-2-3-5-14(13)10-16(15)8-12/h2-11H,1H3
• InChIKey: NSUQPUKYAXMLKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-chloroethyl)anthracene
• IUPAC Traditional name: 2-(1-chloroethyl)anthracene
• Synonyms: 1-Chloro-1-(2-anthryl)ethane; α-(2-Anthryl)chloroethane; 2-(1-Chloroethyl)anthracene

Database IDs

• CAS Number: 57323-33-8
• PubChem SID: 162258419
• PubChem CID: 46783694

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.9560165
• LogD (pH = 7.4): 4.9560165
• Log P: 4.9560165
• Molar Refractivity: 73.2441 cm^3
• Polarizability: 31.040014 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Benzene
• Apperance: Yellow Powder
• Melting Point: 170-178°C