2-isothiocyanato-1,3-dimethylbenzene

• ChemBase ID: 85796
• Molecular Formular: C9H9NS
• Molecular Mass: 163.23946
• Monoisotopic Mass: 163.04557029
• SMILES: N(=C=S)c1c(cccc1C)C
• Canonical SMILES: S=C=Nc1c(C)cccc1C
• InChI: InChI=1S/C9H9NS/c1-7-4-3-5-8(2)9(7)10-6-11/h3-5H,1-2H3
• InChIKey: UULUECCNPPJFBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanato-1,3-dimethylbenzene
• IUPAC Traditional name: 2-isothiocyanato-1,3-dimethylbenzene
• Synonyms: 2,6-Dimethylphenyl isothiocyanate; 2,6-dimethylphenyl isothiocyanate; 2,6-二甲基异硫氰酸苯酯

Database IDs

• CAS Number: 19241-16-8
• EC Number: 242-906-0
• MDL Number: MFCD00038715
• Beilstein Number: 637195
• PubChem SID: 162072912; 24871254
• PubChem CID: 87976

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0219107
• LogD (pH = 7.4): 4.021914
• Log P: 4.021914
• Molar Refractivity: 53.2033 cm^3
• Polarizability: 19.595987 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 247 °C(lit.); 247°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.085; 1.085 g/mL at 25 °C(lit.)
• Refractive Index: 1.6250; n20/D 1.627(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34; 22-36/37/38-43
• Safety Statements: 26-36; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-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
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3)2C6H3NCS

DETAILS

MP Biomedicals - 05203307

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 476439

Packaging
1, 5 g in glass bottle