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1-(chloromethyl)-2-isocyanatobenzene

1-(chloromethyl)-2-isocyanatobenzene

CAS: 52986-66-0

Formula: C8H6ClNO

SMILES: ClCC1=C(C=CC=C1)N=C=O

IUPAC: 1-(chloromethyl)-2-isocyanatobenzene

InChI: InChI=1S/C8H6ClNO/c9-5-7-3-1-2-4-8(7)10-6-11/h1-4H,5H2

Composition: C (57.33%), H (3.61%), Cl (21.15%), N (8.36%), O (9.55%)

Molar Mass: 167.59

Atom Count: 17

Heavy Atom Count: 11

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 167.0137915
Formal Charge 0
FSP3 0.12
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 0
InChIKey XTYOTPBIDRGAML-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 45
Topological Polar Surface Area 29.43
Polarizability 16.32
Ring Count 1
Rotatable Bond Count 2

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95% <14 Days 52986-66-0 $122.85$122.85
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