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50529-33-4 | 3-Chloro-4-fluorophenyl isocyanate
CAS No: 50529-33-4 Catalog No: AG0033NO MDL No:MFCD00037037
Product Description
Catalog Number:
AG0033NO
Chemical Name:
3-Chloro-4-fluorophenyl isocyanate
CAS Number:
50529-33-4
Molecular Formula:
C7H3ClFNO
Molecular Weight:
171.5562
MDL Number:
MFCD00037037
IUPAC Name:
2-chloro-1-fluoro-4-isocyanatobenzene
InChI:
InChI=1S/C7H3ClFNO/c8-6-3-5(10-4-11)1-2-7(6)9/h1-3H
InChI Key:
XVIPJBUXMFLHSI-UHFFFAOYSA-N
SMILES:
O=C=Nc1ccc(c(c1)Cl)F
Properties
Complexity:
181
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.989g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
171.555g/mol
Monoisotopic Mass:
170.989g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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