1,3,5-trichloro-2-isocyanatobenzene

• ChemBase ID: 74268
• Molecular Formular: C7H2Cl3NO
• Molecular Mass: 222.45588
• Monoisotopic Mass: 220.92019673
• SMILES: Clc1c(c(cc(c1)Cl)Cl)N=C=O
• Canonical SMILES: O=C=Nc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C7H2Cl3NO/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H
• InChIKey: VDYWXVDWKFAUKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trichloro-2-isocyanatobenzene
• IUPAC Traditional name: 1,3,5-trichloro-2-isocyanatobenzene
• Synonyms: 2,4,6-Trichlorophenyl isocyanate; 2,4,6-Trichlorophenyl isocyanate; 异氰酸-2,4,6-三氯苯酯

Database IDs

• CAS Number: 2505-31-9
• MDL Number: MFCD00013845
• PubChem SID: 24871535; 162039187
• PubChem CID: 613574

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6949356
• LogD (pH = 7.4): 3.6949356
• Log P: 3.6949356
• Molar Refractivity: 49.5444 cm^3
• Polarizability: 18.50098 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-67 °C(lit.)

Safety Information

• Storage Warning: Harmful/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: Cl3C6H2NCO