2-chloro-4-[(3-chloro-4-isocyanatophenyl)methyl]-1-isocyanatobenzene

• ChemBase ID: 137305
• Molecular Formular: C15H8Cl2N2O2
• Molecular Mass: 319.14222
• Monoisotopic Mass: 317.99628287
• SMILES: c1cc(c(cc1Cc1ccc(c(c1)Cl)N=C=O)Cl)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N=C=O
• InChI: InChI=1S/C15H8Cl2N2O2/c16-12-6-10(1-3-14(12)18-8-20)5-11-2-4-15(19-9-21)13(17)7-11/h1-4,6-7H,5H2
• InChIKey: ZDYCFBQYDDRHRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[(3-chloro-4-isocyanatophenyl)methyl]-1-isocyanatobenzene
• IUPAC Traditional name: 2-chloro-4-[(3-chloro-4-isocyanatophenyl)methyl]-1-isocyanatobenzene
• Synonyms: 4,4′-Methylenebis(2-chlorophenyl isocyanate); 异氰酸4,4′-亚甲基二(2-氯苯酯)

Database IDs

• CAS Number: 20513-43-3
• MDL Number: MFCD00037052
• PubChem SID: 162231569; 24870491
• PubChem CID: 352345

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0922403
• LogD (pH = 7.4): 5.0922403
• Log P: 5.0922403
• Molar Refractivity: 83.5488 cm^3
• Polarizability: 30.156906 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 103-106 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 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: CH2[C6H3(Cl)NCO]2