2-isothiocyanato-1,4-dimethoxybenzene

• ChemBase ID: 85811
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: N(=C=S)c1cc(ccc1OC)OC
• Canonical SMILES: S=C=Nc1cc(OC)ccc1OC
• InChI: InChI=1S/C9H9NO2S/c1-11-7-3-4-9(12-2)8(5-7)10-6-13/h3-5H,1-2H3
• InChIKey: RADQLZMDTYWZKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanato-1,4-dimethoxybenzene
• IUPAC Traditional name: 2-isothiocyanato-1,4-dimethoxybenzene
• Synonyms: 2,5-Dimethoxyphenyl isothiocyanate; 2-isothiocyanato-1,4-dimethoxybenzene; 2,5-Dimethoxyphenyl isothiocyanate; 2,5-二甲氧基苯基硫代异氰酸酯; 2,5-二甲氧基苯基异硫氰酸酯

Database IDs

• CAS Number: 40532-06-7
• EC Number: 000-000-0
• MDL Number: MFCD00041059
• Beilstein Number: 3267310
• PubChem SID: 24871065; 162072927
• PubChem CID: 142466

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6797283
• LogD (pH = 7.4): 2.6797285
• Log P: 2.6797285
• Molar Refractivity: 56.0473 cm^3
• Polarizability: 21.057518 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-36 °C(lit.); 33-36°C; 35-37°C
• Boiling Point: 174-175°C/10mm; 175 °C/10 mmHg(lit.); 175°C
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34; 34
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3O)2C6H3NCS

DETAILS

Sigma Aldrich - 474908

Packaging
2 g in glass bottle