2-(methylsulfanyl)benzaldehyde

• ChemBase ID: 145368
• Molecular Formular: C8H8OS
• Molecular Mass: 152.21352
• Monoisotopic Mass: 152.02958588
• SMILES: CSc1ccccc1C=O
• Canonical SMILES: O=Cc1ccccc1SC
• InChI: InChI=1S/C8H8OS/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3
• InChIKey: XIOBUABQJIVPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)benzaldehyde
• IUPAC Traditional name: 2-(methylsulfanyl)benzaldehyde
• Synonyms: 2-(Methylthio)benzaldehyde; 2-(甲硫基)苯甲醛

Database IDs

• CAS Number: 7022-45-9
• MDL Number: MFCD00196822
• PubChem SID: 162239574; 24874298
• PubChem CID: 286443

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3139653
• LogD (pH = 7.4): 2.3139653
• Log P: 2.3139653
• Molar Refractivity: 45.4009 cm^3
• Polarizability: 17.112389 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 141-143 °C/13 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.18 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.633(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 90%
• Linear Formula: CH3SC6H4CHO

DETAILS

Sigma Aldrich - 523119

Packaging
5 g in glass bottle