1,2,4,5-tetrachloro-3-isocyanatobenzene

• ChemBase ID: 137668
• Molecular Formular: C7HCl4NO
• Molecular Mass: 256.90094
• Monoisotopic Mass: 254.88122438
• SMILES: c1c(c(c(c(c1Cl)Cl)N=C=O)Cl)Cl
• Canonical SMILES: O=C=Nc1c(Cl)c(Cl)cc(c1Cl)Cl
• InChI: InChI=1S/C7HCl4NO/c8-3-1-4(9)6(11)7(5(3)10)12-2-13/h1H
• InChIKey: GQWLHPWGYHTUAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5-tetrachloro-3-isocyanatobenzene
• IUPAC Traditional name: 1,2,4,5-tetrachloro-3-isocyanatobenzene
• Synonyms: 2,3,5,6-Tetrachlorophenyl isocyanate; 2,3,5,6-四氯苯异氰酸酯

Database IDs

• CAS Number: 40398-02-5
• MDL Number: MFCD01863691
• PubChem SID: 162231930; 24873595
• PubChem CID: 3378601

CALCULATED PROPERTIES

• Molar Refractivity: 54.3492 cm^3
• Polarizability: 20.534388 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.29898
• LogD (pH = 7.4): 4.29898
• Log P: 4.29898

PROPERTIES

Physical Property

• Melting Point: 62-64 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H319-H332-H334-H335-H413
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: HC6Cl4NCO