2,4-diisothiocyanato-1-methylbenzene

• ChemBase ID: 151748
• Molecular Formular: C9H6N2S2
• Molecular Mass: 206.28734
• Monoisotopic Mass: 205.9972402
• SMILES: Cc1ccc(cc1N=C=S)N=C=S
• Canonical SMILES: S=C=Nc1ccc(c(c1)N=C=S)C
• InChI: InChI=1S/C9H6N2S2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3
• InChIKey: NNMVCFPMIBOZCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diisothiocyanato-1-methylbenzene
• IUPAC Traditional name: toluene 2,4-diisothiocyanate
• Synonyms: 2,4-Toluene diisothiocyanate; 4-Methyl-1,3-phenylene diisothiocyanate; Tolylene-2,4-diisothiocyanate; 2,4-甲苯二异硫氰酸酯; 4-甲基-1,3-亚苯基二异硫氰酸酯; 甲苯-2,4-二异硫氰酸酯

Database IDs

• CAS Number: 4891-66-1
• MDL Number: MFCD00046797
• PubChem SID: 24880455; 162245898
• PubChem CID: 21008

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5303154
• LogD (pH = 7.4): 4.530318
• Log P: 4.530318
• Molar Refractivity: 65.225 cm^3
• Polarizability: 23.509092 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-57 °C(lit.)

Safety Information

• RTECS: NX8930000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: CH3C6H3(NCS)2

DETAILS

Sigma Aldrich - 568929

Caution
Refrigerate
Packaging
5 g in glass bottle