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30280-44-5 | Benzene, 1-chloro-4-(isocyanatomethyl)-
CAS No: 30280-44-5 Catalog No: AG002ZG8 MDL No:MFCD04039910
Product Description
Catalog Number:
AG002ZG8
Chemical Name:
Benzene, 1-chloro-4-(isocyanatomethyl)-
CAS Number:
30280-44-5
Molecular Formula:
C8H6ClNO
Molecular Weight:
167.5923
MDL Number:
MFCD04039910
IUPAC Name:
1-chloro-4-(isocyanatomethyl)benzene
InChI:
InChI=1S/C8H6ClNO/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
InChI Key:
OAXSVEFCBLZGCA-UHFFFAOYSA-N
SMILES:
O=C=NCc1ccc(cc1)Cl
Properties
Complexity:
158
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:
2
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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