4-isothiocyanato-1,2-dimethoxybenzene

• ChemBase ID: 107295
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: COc1ccc(cc1OC)N=C=S
• Canonical SMILES: S=C=Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C9H9NO2S/c1-11-8-4-3-7(10-6-13)5-9(8)12-2/h3-5H,1-2H3
• InChIKey: LHPZZVZPOZPDDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanato-1,2-dimethoxybenzene
• IUPAC Traditional name: 4-isothiocyanato-1,2-dimethoxybenzene
• Synonyms: 3,4-DIMETHOXYPHENYL ISOTHIOCYANATE; 3,4-Dimethoxyphenyl isothiocyanate; 3,4-二甲氧基异硫氰酸苯酯

Database IDs

• CAS Number: 33904-04-0
• EC Number: 000-000-0
• MDL Number: MFCD00041075
• Beilstein Number: 2726948
• PubChem SID: 162093367
• PubChem CID: 141856

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6797268
• LogD (pH = 7.4): 2.6797285
• Log P: 2.6797285
• Molar Refractivity: 56.0473 cm^3
• Polarizability: 21.056757 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-49°C
• Boiling Point: 171-172°C/7mm

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2923
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34; R:34
• Safety Statements: 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• 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: 99%

DETAILS

MP Biomedicals - 05203261

MP Biomedicals Rare Chemical collection