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2505-31-9 | Benzene, 1,3,5-trichloro-2-isocyanato-
CAS No: 2505-31-9 Catalog No: AG002QAE MDL No:MFCD00013845
Product Description
Catalog Number:
AG002QAE
Chemical Name:
Benzene, 1,3,5-trichloro-2-isocyanato-
CAS Number:
2505-31-9
Molecular Formula:
C7H2Cl3NO
Molecular Weight:
222.4559
MDL Number:
MFCD00013845
IUPAC Name:
1,3,5-trichloro-2-isocyanatobenzene
InChI:
InChI=1S/C7H2Cl3NO/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H
InChI Key:
VDYWXVDWKFAUKE-UHFFFAOYSA-N
SMILES:
O=C=Nc1c(Cl)cc(cc1Cl)Cl
Properties
Complexity:
193
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.92g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
222.449g/mol
Monoisotopic Mass:
220.92g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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