4-(methylsulfanyl)benzaldehyde

• ChemBase ID: 74274
• Molecular Formular: C8H8OS
• Molecular Mass: 152.21352
• Monoisotopic Mass: 152.02958588
• SMILES: S(c1ccc(cc1)C=O)C
• Canonical SMILES: CSc1ccc(cc1)C=O
• InChI: InChI=1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
• InChIKey: QRVYABWJVXXOTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)benzaldehyde
• IUPAC Traditional name: 4-(methylsulfanyl)benzaldehyde
• Synonyms: 4-Thioanisaldehyde; 4-(Methylthio)benzaldehyde; P-METHYLMERCAPTOBENZALDEHYDE; 4-(Methylmercapto)benzaldehyde; 4-(Methylthio)benzaldehyde 98%; 4-Formylthioanisole; 4-(甲基硫代)苯甲醛; 4-(甲基巯基)苯甲醛; 4-(甲硫基)苯甲醛

Database IDs

• CAS Number: 3446-89-7
• EC Number: 222-365-7
• MDL Number: MFCD00006948
• Beilstein Number: 636158
• PubChem SID: 162039193; 24853354
• PubChem CID: 76985

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: 17.108538 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 6°C
• Boiling Point: 118-121°C/5mm; 86-90 °C/1 mmHg(lit.); 86-90°C/1mm
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.119; 1.144; 1.144 g/mL at 25 °C(lit.)
• Refractive Index: 1.646; 1.6480; n20/D 1.646(lit.)

Safety Information

• Storage Warning: Air Sensitive; Toxic/Store under Argon
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 97%
• Linear Formula: CH3SC6H4CHO

DETAILS

MP Biomedicals - 05224587

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 222771

Packaging
10, 50 g in glass bottle