5-isothiocyanato-1,2,3-trimethoxybenzene

• ChemBase ID: 37172
• Molecular Formular: C10H11NO3S
• Molecular Mass: 225.26424
• Monoisotopic Mass: 225.04596422
• SMILES: c1(c(cc(cc1OC)N=C=S)OC)OC
• Canonical SMILES: S=C=Nc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C10H11NO3S/c1-12-8-4-7(11-6-15)5-9(13-2)10(8)14-3/h4-5H,1-3H3
• InChIKey: AFWKAIYTSPWWCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isothiocyanato-1,2,3-trimethoxybenzene
• IUPAC Traditional name: 5-isothiocyanato-1,2,3-trimethoxybenzene
• Synonyms: 3,4,5-Trimethoxyphenyl isothiocyanate; 5-Isothiocyanato-1,2,3-trimethoxybenzene; 3,4,5-三甲氧基异硫氰酸苯酯; 3,4,5-三甲氧基苯基异硫氰酸酯

Database IDs

• CAS Number: 35967-24-9
• EC Number: 252-820-5
• MDL Number: MFCD00041076
• Beilstein Number: 2736554
• PubChem SID: 24873563; 161000479
• PubChem CID: 118900

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.522056
• LogD (pH = 7.4): 2.5220573
• Log P: 2.5220573
• Molar Refractivity: 62.5105 cm^3
• Polarizability: 23.583464 Å^3
• Polar Surface Area: 40.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-65 °C(lit.); 63-67°C

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 3261; UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-34; 20/21/22-36/37/38-42
• Safety Statements: 22-26-36; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 98%
• Linear Formula: (CH3O)3C6H2NCS

DETAILS

Sigma Aldrich - 511854

Packaging
1 g in glass bottle