2-methyl-1-(phenylsulfanyl)propan-1-one

• ChemBase ID: 139045
• Molecular Formular: C10H12OS
• Molecular Mass: 180.26668
• Monoisotopic Mass: 180.060886
• SMILES: CC(C)C(=O)Sc1ccccc1
• Canonical SMILES: CC(C(=O)Sc1ccccc1)C
• InChI: InChI=1S/C10H12OS/c1-8(2)10(11)12-9-6-4-3-5-7-9/h3-8H,1-2H3
• InChIKey: QBSNMPRRAPQQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(phenylsulfanyl)propan-1-one
• IUPAC Traditional name: 2-methyl-1-(phenylsulfanyl)propan-1-one
• Synonyms: S-Phenyl thioisobutyrate; S-苯基硫代异丁酸酯

Database IDs

• CAS Number: 58443-71-3
• MDL Number: MFCD00134426
• PubChem SID: 162233296
• PubChem CID: 11105960

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2985835
• LogD (pH = 7.4): 3.2985835
• Log P: 3.2985835
• Molar Refractivity: 52.8351 cm^3
• Polarizability: 20.840467 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 127-129 °C/10 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.056 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.546(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H12OS