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Benzene,1-(isothiocyanatomethyl)-2,3-dimethoxy-

  • Name Benzene,1-(isothiocyanatomethyl)-2,3-dimethoxy-
  • EINECSN/A
  • CAS No. 34964-55-1
  • Density1.1 g/cm3
  • PSA62.91000
  • LogP2.30660
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC10H11NO2S
  • Boiling Point307.3 °C at 760 mmHg
  • Molecular Weight209.269
  • Flash Point139.7 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 34964-55-1 (2,3-DIMETHOXYBENZYL ISOTHIOCYANATE)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data4

Benzene,1-(isothiocyanatomethyl)-2,3-dimethoxy- Specification

The Benzene,1-(isothiocyanatomethyl)-2,3-dimethoxy-, with the CAS registry number 34964-55-1, is also known as 2,3-Dimethoxybenzyl isothiocyanate. This chemical's molecular formula is C10H11NO2S and molecular weight is 209.26. What's more, its IUPAC name is 1-(isothiocyanatomethyl)-2,3-dimethoxybenzene.

Physical properties of Benzene,1-(isothiocyanatomethyl)-2,3-dimethoxy- are: (1)ACD/LogP: 2.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.75; (4)ACD/LogD (pH 7.4): 2.75; (5)ACD/BCF (pH 5.5): 72.67; (6)ACD/BCF (pH 7.4): 72.67; (7)ACD/KOC (pH 5.5): 748.12; (8)ACD/KOC (pH 7.4): 748.12; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 62.91 Å2; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 58.86 cm3; (15)Molar Volume: 189.6 cm3; (16)Polarizability: 23.3×10-24cm3; (17)Surface Tension: 33.8 dyne/cm; (18)Density: 1.1 g/cm3; (19)Flash Point: 139.7 °C; (20)Enthalpy of Vaporization: 52.6 kJ/mol; (21)Boiling Point: 307.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00133 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C=N/Cc1cccc(OC)c1OC
(2)Std. InChI: InChI=1S/C10H11NO2S/c1-12-9-5-3-4-8(6-11-7-14)10(9)13-2/h3-5H,6H2,1-2H3
(3)Std. InChIKey: HLXLDIINPAOCAT-UHFFFAOYSA-N

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