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40398-03-6 | 2-Chloro-5-methylphenyl isocyanate
CAS No: 40398-03-6 Catalog No: AG003GZ7 MDL No:MFCD01863693
Product Description
Catalog Number:
AG003GZ7
Chemical Name:
2-Chloro-5-methylphenyl isocyanate
CAS Number:
40398-03-6
Molecular Formula:
C8H6ClNO
Molecular Weight:
167.5923
MDL Number:
MFCD01863693
IUPAC Name:
1-chloro-2-isocyanato-4-methylbenzene
InChI:
InChI=1S/C8H6ClNO/c1-6-2-3-7(9)8(4-6)10-5-11/h2-4H,1H3
InChI Key:
VLYGFJNRCFKJOB-UHFFFAOYSA-N
SMILES:
Cc1cc(N=C=O)c(cc1)Cl
Properties
Complexity:
177
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
167.014g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
167.592g/mol
Monoisotopic Mass:
167.014g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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