2,4,6-Trichlorophenyl isocyanate

CAT: 0127-OR0758-01Size: 1 gDry Ice: NoHazardous: No

1 / 1

CAT#:0127-OR0758-01Size:1 g

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

2505-31-9

MDL Number

MFCD00013845

Purity

98%

Smiles

Clc1cc(Cl)c(N=C=O)c(Cl)c1

Storage Conditions

Store at 2-8°C

Notes

When melted, may contain small amount of sediment

Chemical Information

2,4,6-Trichlorophenyl Isocyanate

CAS Number	2505-31-9
PubChem CID	613574
IUPAC Name	1,3,5-trichloro-2-isocyanatobenzene
Molecular Formula	C7H2Cl3NO
Molecular Weight	222.5
XLogP	4.6
Topological Polar Surface Area	29.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	193

SMILES

C1=C(C=C(C(=C1Cl)N=C=O)Cl)Cl

InChI

InChI=1S/C7H2Cl3NO/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H

InChIKey

VDYWXVDWKFAUKE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2505-31-9

CID: 613574

Formula: C7H2Cl3NO

MW: 222.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	222.5
XLogP3	4.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	220.920197
Monoisotopic Mass	220.920197
Topological Polar Surface Area	29.4 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	193
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR75106-01	2,4,6-Trichlorophenyl formate
OR1021147-01	2,4,6-Trichlorophenyl isothiocyanate
OR1089618-01	Morpholino (2,4,6-trichlorophenyl) methanone
OR313051-01	Bis (2,4,6-trichlorophenyl) malonate
OR1088740	Phenyl (2,4,6-trichlorophenyl) methanone
OR1088231-01	5- (2,4,6-trichlorophenyl) oxazole
PC10502-01	2,4,6-Trifluorophenyl isocyanate
OR1092643	1- (2,4,6-Trichlorophenyl) ethanone
OR1079736-01	Tris (2,4,6-trichlorophenyl) methane
OR1089830-01	Thiomorpholino (2,4,6-trichlorophenyl) methanone

Catalog	Name
sc-487376	2,4,6-Trichlorophenyl Isocyanate
sc-260272	2,4,6-Trifluorophenyl isocyanate
sc-231041	2,4,6-Trimethylphenyl isocyanate
sc-251853	2,4,6-Tribromophenyl isocyanate
CDA15976	4-Bromo-2,6-dimethylphenyl isocyanate
sc-225212	2-Bromo-4,6-difluorophenyl isocyanate
sc-232460	4-Bromo-2,6-difluorophenyl isocyanate
sc-230025	2-Bromo-4,6-dimethylphenyl isocyanate
sc-230933	2,4-Dibromo-6-fluorophenyl isocyanate
sc-225285	2-Chloro-4,6-dimethylphenyl isocyanate