1,3-diisothiocyanatobenzene

• ChemBase ID: 151750
• Molecular Formular: C8H4N2S2
• Molecular Mass: 192.26076
• Monoisotopic Mass: 191.98159014
• SMILES: c1cc(cc(c1)N=C=S)N=C=S
• Canonical SMILES: S=C=Nc1cccc(c1)N=C=S
• InChI: InChI=1S/C8H4N2S2/c11-5-9-7-2-1-3-8(4-7)10-6-12/h1-4H
• InChIKey: BOLANQNHTGVOMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diisothiocyanatobenzene
• IUPAC Traditional name: 1,3-diisothiocyanatobenzene
• Synonyms: 1,3-Phenylene diisothiocyanate; 1,3-亚苯基二异硫氰酸

Database IDs

• CAS Number: 3125-77-7
• MDL Number: MFCD01716878
• PubChem SID: 24880456; 162245900
• PubChem CID: 18404

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.016895
• LogD (pH = 7.4): 4.0168962
• Log P: 4.0168962
• Molar Refractivity: 60.1838 cm^3
• Polarizability: 21.741919 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 °C (dec.)(lit.)

Safety Information

• RTECS: NX9160000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-42
• Safety Statements: 22-26-36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H334-H335
• GHS Precautionary statements: P261-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: C6H4(NCS)2

DETAILS

Sigma Aldrich - 568937

Caution
Refrigerate
Packaging
1 g in glass bottle
500 mg in glass bottle