3,4-Dichlorophenyl Isocyanate
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Basic Info
| Common Name | 3,4-Dichlorophenyl Isocyanate(F04314) |
| 2D Structure | |
| Description | 3,4-Dichlorophenyl isocyanate is a chemical compound of cyanide. |
| FRCD ID | F04314 |
| CAS Number | 102-36-3 |
| PubChem CID | 7607 |
| Formula | C7H3Cl2NO |
| IUPAC Name | 1,2-dichloro-4-isocyanatobenzene |
| InChI Key | MFUVCHZWGSJKEQ-UHFFFAOYSA-N |
| InChI | InChI=1S/C7H3Cl2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H |
| Canonical SMILES | C1=CC(=C(C=C1N=C=O)Cl)Cl |
| Isomeric SMILES | C1=CC(=C(C=C1N=C=O)Cl)Cl |
| Synonyms |
Isocyanic acid, 3,4-dichlorophenyl ester
3,4-DICHLOROPHENYL ISOCYANATE
102-36-3
1,2-Dichloro-4-isocyanatobenzene
Benzene, 1,2-dichloro-4-isocyanato-
3,4-Dichlorfenylisokyanat
Isocyanic Acid 3,4-Dichlorophenyl Ester
3,4-Dichlorophenylisocyanate
UNII-OZW0B7F1DU
HSDB 5348
|
| Classifies |
Pollutant
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Halobenzenes |
| Intermediate Tree Nodes | Chlorobenzenes |
| Direct Parent | Dichlorobenzenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 1,2-dichlorobenzene - Aryl chloride - Aryl halide - Isocyanate - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 188.007 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 179 |
| Monoisotopic Mass | 186.959 |
| Exact Mass | 186.959 |
| XLogP | 4.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9924 |
| Human Intestinal Absorption | HIA+ | 0.9575 |
| Caco-2 Permeability | Caco2+ | 0.7924 |
| P-glycoprotein Substrate | Non-substrate | 0.8971 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9243 |
| Non-inhibitor | 0.9786 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8048 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8170 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7469 |
| CYP450 2D6 Substrate | Non-substrate | 0.8840 |
| CYP450 3A4 Substrate | Non-substrate | 0.5523 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8774 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9012 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8577 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5211 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9466 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6094 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9729 |
| Non-inhibitor | 0.9465 | |
| AMES Toxicity | Non AMES toxic | 0.7776 |
| Carcinogens | Carcinogens | 0.5430 |
| Fish Toxicity | High FHMT | 0.7166 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9926 |
| Honey Bee Toxicity | Low HBT | 0.7790 |
| Biodegradation | Not ready biodegradable | 0.9921 |
| Acute Oral Toxicity | II | 0.7459 |
| Carcinogenicity (Three-class) | Non-required | 0.7259 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7882 | LogS |
| Caco-2 Permeability | 1.9062 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6344 | LD50, mol/kg |
| Fish Toxicity | 0.9858 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1344 | pIGC50, ug/L |