4-(2-isothiocyanatoethyl)-1,2-dimethoxybenzene

• ChemBase ID: 52103
• Molecular Formular: C11H13NO2S
• Molecular Mass: 223.29142
• Monoisotopic Mass: 223.06669966
• SMILES: C(Cc1ccc(c(c1)OC)OC)N=C=S
• Canonical SMILES: S=C=NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C11H13NO2S/c1-13-10-4-3-9(5-6-12-8-15)7-11(10)14-2/h3-4,7H,5-6H2,1-2H3
• InChIKey: GHYFLDWHIVKQLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-isothiocyanatoethyl)-1,2-dimethoxybenzene
• IUPAC Traditional name: 4-(2-isothiocyanatoethyl)-1,2-dimethoxybenzene
• Synonyms: 3,4-Dimethoxyphenethyl isothiocyanate; 3,4-Dimethoxyphenethyl isothiocyanate; 2-(3,4-Dimethoxyphenyl)ethyl isothiocyanate; 2-(3,4-二甲氧基苯基)乙基 异硫氰酸酯

Database IDs

• CAS Number: 21714-25-0
• EC Number: 000-000-0
• MDL Number: MFCD00041366
• Beilstein Number: 2809316
• PubChem SID: 162056866
• PubChem CID: 140856

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7674417
• LogD (pH = 7.4): 2.7674417
• Log P: 2.7674417
• Molar Refractivity: 63.6231 cm^3
• Polarizability: 24.685898 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150-151°C/0.3mm; 151°C/0.3mm
• Density: 1.17; 1.170
• Refractive Index: 1.5880

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 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: 98%