1-isothiocyanato-4-methylbenzene

• ChemBase ID: 151197
• Molecular Formular: C8H7NS
• Molecular Mass: 149.21288
• Monoisotopic Mass: 149.02992023
• SMILES: Cc1ccc(cc1)N=C=S
• Canonical SMILES: S=C=Nc1ccc(cc1)C
• InChI: InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
• InChIKey: ABQKHKWXTUVKGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-4-methylbenzene
• IUPAC Traditional name: 4-methylphenylisothiocyanate
• Synonyms: 4-Methylphenyl isothiocyanate; p-Tolyl isothiocyanate; 异硫氰酸对甲苯酯; 对甲苯异硫氰酸酯

Database IDs

• CAS Number: 622-59-3
• EC Number: 210-745-5
• MDL Number: MFCD00004813
• Beilstein Number: 386032
• PubChem SID: 162245354; 24885702; 24855322
• PubChem CID: 12149

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: 17.827484 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23-26°C; 25-26 °C(lit.); 26-31 °C
• Boiling Point: 236-238°C; 237 °C(lit.); 62 °C/0.3 mmHg(lit.)
• Flash Point: 107 °C; 107°C(224°F); 224.6 °F
• Refractive Index: 1.6345; n20/D 1.6345(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: NX9500000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 2811; UN2923
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-34; 36/37/38-42
• Safety Statements: 22-26-36; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H319-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 2811 6.1/PG 2

Product Information

• Purity: ≥95.0% (GC); 97%
• Grade: purum
• Linear Formula: CH3C6H4NCS

DETAILS

Sigma Aldrich - 253715

Packaging
5, 25 g in glass bottle