1,2,4-trichloro-5-isothiocyanatobenzene

• ChemBase ID: 52018
• Molecular Formular: C7H2Cl3NS
• Molecular Mass: 238.52148
• Monoisotopic Mass: 236.89735311
• SMILES: c1(c(cc(c(c1)Cl)Cl)Cl)N=C=S
• Canonical SMILES: S=C=Nc1cc(Cl)c(cc1Cl)Cl
• InChI: InChI=1S/C7H2Cl3NS/c8-4-1-6(10)7(11-3-12)2-5(4)9/h1-2H
• InChIKey: PJLRSYLEFZNICX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trichloro-5-isothiocyanatobenzene
• IUPAC Traditional name: 1,2,4-trichloro-5-isothiocyanatobenzene
• Synonyms: 2,4,5-Trichlorophenyl isothiocyanate; 2,4,5-Trichlorophenyl isothiocyanate; 2,4,5-三氯苯硫代异氰酸酯; 2,4,5-三氯异硫氰酸苯酯

Database IDs

• CAS Number: 23165-46-0
• EC Number: 245-471-5
• MDL Number: MFCD00041052
• Beilstein Number: 881221
• PubChem SID: 162056781; 24882281
• PubChem CID: 123408

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8072047
• LogD (pH = 7.4): 4.807205
• Log P: 4.807205
• Molar Refractivity: 57.5353 cm^3
• Polarizability: 21.746727 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-47°C; 43-45°C; 44-48 °C(lit.)
• Boiling Point: 141-142°C/1mm; 142°C/1mm

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34; 20/21/22-37/38-41-42/43
• Safety Statements: 26-36/37/39-45; 36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H312-H315-H317-H318-H332-H335-H413; 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: Cl3C6H2NCS

DETAILS

Sigma Aldrich - 630004

Packaging
1 g in glass bottle