2-[(4-chlorophenyl)sulfanyl]benzaldehyde

• ChemBase ID: 82477
• Molecular Formular: C13H9ClOS
• Molecular Mass: 248.72796
• Monoisotopic Mass: 248.00626359
• SMILES: S(c1ccccc1C=O)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1ccccc1Sc1ccc(cc1)Cl
• InChI: InChI=1S/C13H9ClOS/c14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15/h1-9H
• InChIKey: CQKLAEUCMKGSEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)sulfanyl]benzaldehyde
• IUPAC Traditional name: 2-[(4-chlorophenyl)sulfanyl]benzaldehyde
• Synonyms: 2-[(4-Chlorophenyl)sulphanyl]benzaldehyde; 2-[(4-Chlorophenyl)thio]benzaldehyde 95+%; 2-[(4-chlorophenyl)thio]benzaldehyde; 2-(4-Chlorophenylthio)benzaldehyde; 2-(4-氯苯基硫代)苯甲醛

Database IDs

• CAS Number: 107572-07-6
• EC Number: 000-000-0
• MDL Number: MFCD00051766
• Beilstein Number: 5810711
• PubChem SID: 162069596
• PubChem CID: 2778624

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4785423
• LogD (pH = 7.4): 4.4785423
• Log P: 4.4785423
• Molar Refractivity: 70.1309 cm^3
• Polarizability: 26.713642 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-74°C
• Boiling Point: 102-104°C/14mm

Safety Information

• Storage Warning: Air Sensitive; Irritant/Air Sensitive/Store under Argon
• TSCA Listed: 否

Product Information

• Purity: 95%; 98%