1-isothiocyanato-3,5-dimethoxybenzene

• ChemBase ID: 86974
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: N(=C=S)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(N=C=S)cc(c1)OC
• InChI: InChI=1S/C9H9NO2S/c1-11-8-3-7(10-6-13)4-9(5-8)12-2/h3-5H,1-2H3
• InChIKey: FKUHOOASBHTEQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-3,5-dimethoxybenzene
• IUPAC Traditional name: 1-isothiocyanato-3,5-dimethoxybenzene
• Synonyms: 3,5-Dimethoxy-1-isothiocyanatobenzene; 5-Isothiocyanatoresorcinol dimethyl ether; 3,5-Dimethoxyphenyl isothiocyanate; 3,5-Dimethoxyphenyl isothiocyanate; 3,5-二甲氧基苯基异硫氰酸酯

Database IDs

• CAS Number: 104968-58-3
• EC Number: 000-000-0
• MDL Number: MFCD00041077
• Beilstein Number: 3258656
• PubChem SID: 162074090
• PubChem CID: 145422

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6797278
• LogD (pH = 7.4): 2.6797285
• Log P: 2.6797285
• Molar Refractivity: 56.0473 cm^3
• Polarizability: 21.05619 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-52°C; 49-52°C
• Boiling Point: 130-132°C/3mm; 130-132°C/3mm

Safety Information

• Storage Warning: Corrosive/Toxic/Harmful/Lachrymatory/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2923
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%