2-chloronaphthalene-1,3-dicarbaldehyde

• ChemBase ID: 54705
• Molecular Formular: C12H7ClO2
• Molecular Mass: 218.63578
• Monoisotopic Mass: 218.01345714
• SMILES: c1(c(c(cc2c1cccc2)C=O)Cl)C=O
• Canonical SMILES: O=Cc1c(Cl)c(C=O)cc2c1cccc2
• InChI: InChI=1S/C12H7ClO2/c13-12-9(6-14)5-8-3-1-2-4-10(8)11(12)7-15/h1-7H
• InChIKey: JOYGBOVLNGIRHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloronaphthalene-1,3-dicarbaldehyde
• IUPAC Traditional name: 2-chloronaphthalene-1,3-dicarbaldehyde
• Synonyms: 2-Chloronaphthalene-1,3-dicarbaldehyde

Database IDs

• MDL Number: MFCD18803523
• PubChem SID: 162059468
• PubChem CID: 15311161

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.991772
• LogD (pH = 7.4): 2.991772
• Log P: 2.991772
• Molar Refractivity: 60.481 cm^3
• Polarizability: 23.515577 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 122 °C; 121-122°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%