{4-[(6-sulfanylhexyl)oxy]phenyl}methanol

• ChemBase ID: 140679
• Molecular Formular: C13H20O2S
• Molecular Mass: 240.3617
• Monoisotopic Mass: 240.11840088
• SMILES: c1cc(ccc1CO)OCCCCCCS
• Canonical SMILES: SCCCCCCOc1ccc(cc1)CO
• InChI: InChI=1S/C13H20O2S/c14-11-12-5-7-13(8-6-12)15-9-3-1-2-4-10-16/h5-8,14,16H,1-4,9-11H2
• InChIKey: HHHRERFRNRFXOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(6-sulfanylhexyl)oxy]phenyl}methanol
• IUPAC Traditional name: {4-[(6-sulfanylhexyl)oxy]phenyl}methanol
• Synonyms: 4-Hydroxymethyl-1-(6-mercaptohexyloxy)benzene; 4-(6-Mercaptohexyloxy)benzyl alcohol; 4-(6-巯基己氧基)苄醇

Database IDs

• CAS Number: 912617-71-1
• MDL Number: MFCD08705275
• PubChem SID: 162234920; 24884833
• PubChem CID: 16218183

CALCULATED PROPERTIES

• Acid pKa: 10.200817
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.075944
• LogD (pH = 7.4): 3.0753148
• Log P: 3.0759518
• Molar Refractivity: 70.37 cm^3
• Polarizability: 27.566803 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-49 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C13H20O2S

DETAILS

Sigma Aldrich - 673560

Packaging
50 mg in glass bottle