1-ethyl-2-isothiocyanato-3-methylbenzene

• ChemBase ID: 85855
• Molecular Formular: C10H11NS
• Molecular Mass: 177.26604
• Monoisotopic Mass: 177.06122036
• SMILES: N(=C=S)c1c(cccc1CC)C
• Canonical SMILES: S=C=Nc1c(C)cccc1CC
• InChI: InChI=1S/C10H11NS/c1-3-9-6-4-5-8(2)10(9)11-7-12/h4-6H,3H2,1-2H3
• InChIKey: IPCSOFYQRXYMDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-isothiocyanato-3-methylbenzene
• IUPAC Traditional name: 1-ethyl-2-isothiocyanato-3-methylbenzene
• Synonyms: 2-Ethyl-6-methylphenyl isothiocyanate; 2-ethyl-6-methylphenyl isothiocyanate; 2-乙基-6-甲基苯基硫代异氰酸酯

Database IDs

• CAS Number: 66609-04-9
• EC Number: 000-000-0
• MDL Number: MFCD00041068
• Beilstein Number: 2360278
• PubChem SID: 162072971
• PubChem CID: 144188

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.46648
• LogD (pH = 7.4): 4.4664826
• Log P: 4.4664826
• Molar Refractivity: 57.8043 cm^3
• Polarizability: 21.442133 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88-91°C/1mm
• Density: 1.060
• Refractive Index: 1.6120

Safety Information

• Storage Warning: 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: 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: 97%