4,6-dichloro-2H-thiochromene-3-carbaldehyde

• ChemBase ID: 34784
• Molecular Formular: C10H6Cl2OS
• Molecular Mass: 245.12504
• Monoisotopic Mass: 243.95164117
• SMILES: C1(=C(CSc2c1cc(cc2)Cl)C=O)Cl
• Canonical SMILES: ClC1=C(CSc2c1cc(Cl)cc2)C=O
• InChI: InChI=1S/C10H6Cl2OS/c11-7-1-2-9-8(3-7)10(12)6(4-13)5-14-9/h1-4H,5H2
• InChIKey: DJCRJCROFFNHCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2H-thiochromene-3-carbaldehyde
• IUPAC Traditional name: 4,6-dichloro-2H-thiochromene-3-carbaldehyde
• Synonyms: 4,6-Dichloro-2H-thiochromene-3-carbaldehyde

Database IDs

• CAS Number: 54949-15-4
• MDL Number: MFCD00084993
• PubChem SID: 160998091
• PubChem CID: 2797020

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8933733
• LogD (pH = 7.4): 2.8933733
• Log P: 2.8933733
• Molar Refractivity: 62.3341 cm^3
• Polarizability: 23.637491 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.666

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%