anthracene-9-carbonyl chloride

• ChemBase ID: 87174
• Molecular Formular: C15H9ClO
• Molecular Mass: 240.68436
• Monoisotopic Mass: 240.03419259
• SMILES: O=C(c1c2c(cc3ccccc13)cccc2)Cl
• Canonical SMILES: ClC(=O)c1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C15H9ClO/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H
• InChIKey: REJFOBQJXSGDSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: anthracene-9-carbonyl chloride
• IUPAC Traditional name: anthracene-9-carbonyl chloride
• Synonyms: 9-(Chlorocarbonyl)anthracene; Anthracene-9-carbonyl chloride 98%

Database IDs

• CAS Number: 16331-52-5
• MDL Number: MFCD00045385
• PubChem SID: 162074290
• PubChem CID: 167528

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1431117
• LogD (pH = 7.4): 4.1431117
• Log P: 4.1431117
• Molar Refractivity: 70.0731 cm^3
• Polarizability: 29.196484 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful/Lachrymatory/Store under Argon