1-isothiocyanato-2-methylbenzene

• ChemBase ID: 9740
• Molecular Formular: C8H7NS
• Molecular Mass: 149.21288
• Monoisotopic Mass: 149.02992023
• SMILES: c1ccc(c(c1)N=C=S)C
• Canonical SMILES: S=C=Nc1ccccc1C
• InChI: InChI=1S/C8H7NS/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3
• InChIKey: JYKYYPPZLPVIBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-2-methylbenzene
• IUPAC Traditional name: 1-isothiocyanato-2-methylbenzene
• Synonyms: 2-Tolyl isothiocyanate; o-Tolyl isothiocyanate; 2-Methylphenyl isothiocyanate; 2-methylphenyl isothiocyanate; 邻甲苯异硫氰酸酯; 邻甲苯基异硫代异氰酸酯

Database IDs

• CAS Number: 614-69-7
• EC Number: 210-390-6
• MDL Number: MFCD00004802
• Beilstein Number: 878487
• PubChem SID: 160973047; 24855323
• PubChem CID: 69195

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5084903
• LogD (pH = 7.4): 3.5084925
• Log P: 3.5084925
• Molar Refractivity: 48.1621 cm^3
• Polarizability: 17.829044 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 239 °C(lit.); 239°C; 70-72°C/10mm
• Flash Point: 107°C(224°F); 108 °C; 226.4 °F
• Density: 1.11; 1.115; 1.115 g/mL at 25 °C(lit.)
• Refractive Index: 1.6361; n20/D 1.6361(lit.)

Safety Information

• Storage Warning: Moisture Sensitive; MOISTURE SENSITIVE, TOXIC, CORROSIVE
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 2810; UN2922
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-34; 20/21/22-36/37/38
• Safety Statements: 26-36/37/39-45; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-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
• RID/ADR: UN 2810 6.1/PG 2

Product Information

• Purity: 98%; 99%
• Linear Formula: CH3C6H4NCS

DETAILS

Sigma Aldrich - 253723

Packaging
5 g in glass bottle