1,3-diisothiocyanato-2-methylbenzene

• ChemBase ID: 151804
• Molecular Formular: C9H6N2S2
• Molecular Mass: 206.28734
• Monoisotopic Mass: 205.9972402
• SMILES: Cc1c(cccc1N=C=S)N=C=S
• Canonical SMILES: S=C=Nc1cccc(c1C)N=C=S
• InChI: InChI=1S/C9H6N2S2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3
• InChIKey: AZXFPXMWSWRZLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diisothiocyanato-2-methylbenzene
• IUPAC Traditional name: 2,6-diisothiocyanatotoluene
• Synonyms: 2,6-Toluene diisothiocyanate; 2-Methyl-1,3-phenylene diisothiocyanate; Tolylene-2,6-diisothiocyanate; 2,6-甲苯二异硫氰酸酯; 2-甲基-1,3-亚苯基二异硫氰酸酯; 甲苯-2,6-二异硫氰酸酯

Database IDs

• CAS Number: 25642-63-1
• MDL Number: MFCD04974072
• PubChem SID: 162245950; 24880454
• PubChem CID: 4304043

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.530315
• LogD (pH = 7.4): 4.530318
• Log P: 4.530318
• Molar Refractivity: 65.225 cm^3
• Polarizability: 23.510592 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-78 °C(lit.)

Safety Information

• 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

Product Information

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

DETAILS

Sigma Aldrich - 568910

Packaging
1 g in glass bottle