1-isothiocyanato-2,4-dimethoxybenzene

• ChemBase ID: 137306
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: COc1ccc(c(c1)OC)N=C=S
• Canonical SMILES: S=C=Nc1ccc(cc1OC)OC
• InChI: InChI=1S/C9H9NO2S/c1-11-7-3-4-8(10-6-13)9(5-7)12-2/h3-5H,1-2H3
• InChIKey: CNXSCEPTSXPBTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-2,4-dimethoxybenzene
• IUPAC Traditional name: 1-isothiocyanato-2,4-dimethoxybenzene
• Synonyms: 2,4-Dimethoxyphenyl isothiocyanate; 2,4-二甲氧基异硫氰酸苯酯; 2,4-二甲氧基苯基异硫氰酸酯

Database IDs

• CAS Number: 33904-03-9
• MDL Number: MFCD00041058
• Beilstein Number: 2723226
• PubChem SID: 162231570; 24871063
• PubChem CID: 2736202

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: 21.057457 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-53°C; 52-55 °C(lit.)
• Boiling Point: 166-167°C/6mm; 167 °C/6 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3261; UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; 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
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95%; 97%
• Linear Formula: (CH3O)2C6H3NCS