1-(isothiocyanatomethyl)-2,3-dimethoxybenzene

• ChemBase ID: 52100
• Molecular Formular: C10H11NO2S
• Molecular Mass: 209.26484
• Monoisotopic Mass: 209.0510496
• SMILES: C(c1c(c(ccc1)OC)OC)N=C=S
• Canonical SMILES: COc1c(CN=C=S)cccc1OC
• InChI: InChI=1S/C10H11NO2S/c1-12-9-5-3-4-8(6-11-7-14)10(9)13-2/h3-5H,6H2,1-2H3
• InChIKey: HLXLDIINPAOCAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(isothiocyanatomethyl)-2,3-dimethoxybenzene
• IUPAC Traditional name: 1-(isothiocyanatomethyl)-2,3-dimethoxybenzene
• Synonyms: 2,3-Dimethoxybenzyl isothiocyanate

Database IDs

• CAS Number: 34964-55-1
• MDL Number: MFCD00060402
• PubChem SID: 162056863
• PubChem CID: 141939

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4787807
• LogD (pH = 7.4): 2.4787807
• Log P: 2.4787807
• Molar Refractivity: 58.8681 cm^3
• Polarizability: 22.917925 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 127°C/5mm
• Density: 1.20

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%