1-methoxy-4-[(4-methoxyphenyl)disulfanyl]benzene

• ChemBase ID: 75332
• Molecular Formular: C14H14O2S2
• Molecular Mass: 278.38976
• Monoisotopic Mass: 278.04352169
• SMILES: S(c1ccc(cc1)OC)Sc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)SSc1ccc(cc1)OC
• InChI: InChI=1S/C14H14O2S2/c1-15-11-3-7-13(8-4-11)17-18-14-9-5-12(16-2)6-10-14/h3-10H,1-2H3
• InChIKey: PZQGLCGLPMWYBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-4-[(4-methoxyphenyl)disulfanyl]benzene
• IUPAC Traditional name: 1-methoxy-4-[(4-methoxyphenyl)disulfanyl]benzene
• Synonyms: 1,1'-Disulphanediylbis(4-methoxybenzene), 1,1'-Disulphanediyldianisole; Bis(4-methoxyphenyl) disulphide; 4-Methoxyphenyl disulfide; Bis(4-methoxyphenyl)disulfide; Bis(4-methoxyphenyl) disulfide; 双(4-甲氧基苯基)二硫化物

Database IDs

• CAS Number: 5335-87-5
• MDL Number: MFCD00041358
• Beilstein Number: 1914789
• PubChem SID: 162040250; 24883114
• PubChem CID: 79258

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2584023
• LogD (pH = 7.4): 4.2584023
• Log P: 4.2584023
• Molar Refractivity: 75.3866 cm^3
• Polarizability: 31.063347 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-41°C; 40-45°C; 41-45 °C(lit.)
• Boiling Point: 200°C/3mm; 200°C/3mm
• Flash Point: >110°C; 110 °C; 230 °F

Safety Information

• Storage Warning: Irritant/Corrosive
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36; 41-50/53
• Safety Statements: 26; 60-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H410; H319
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P501; P280-P264-P305+P351+P338-P337+P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3OC6H4S)2

DETAILS

Sigma Aldrich - 641367

Packaging
1 g in glass bottle