1-isothiocyanato-4-[(4-isothiocyanatophenyl)methyl]benzene

• ChemBase ID: 151774
• Molecular Formular: C15H10N2S2
• Molecular Mass: 282.3833
• Monoisotopic Mass: 282.02854033
• SMILES: c1cc(ccc1Cc1ccc(cc1)N=C=S)N=C=S
• Canonical SMILES: S=C=Nc1ccc(cc1)Cc1ccc(cc1)N=C=S
• InChI: InChI=1S/C15H10N2S2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2
• InChIKey: MPNVWXWBSJKVDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-4-[(4-isothiocyanatophenyl)methyl]benzene
• IUPAC Traditional name: 1-isothiocyanato-4-[(4-isothiocyanatophenyl)methyl]benzene
• Synonyms: 4,4′-Methylenebis(phenyl isothiocyanate); 4,4′-亚甲基二(异硫氰酸苯酯)

Database IDs

• CAS Number: 2798-05-2
• MDL Number: MFCD01310811
• PubChem SID: 24880473; 162245921
• PubChem CID: 2758387

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.1086864
• LogD (pH = 7.4): 6.1086903
• Log P: 6.1086903
• Molar Refractivity: 89.921 cm^3
• Polarizability: 33.141685 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 139-143 °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: 23-26-36
• 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

• Linear Formula: CH2(C6H4NCS)2

DETAILS

Sigma Aldrich - 569127

Packaging
5 g in glass bottle