3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone (CAS 77439-76-0) — formula C5H3Cl3O3, molecular weight 217.43; category organic chemicals.
| CAS Number | 77439-76-0 |
|---|---|
| Molecular Formula | C5H3Cl3O3 |
| Molecular Weight | 217.43 |
| LogP | 1.2 |
| Applications | Uses: 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone (MX) is not known to be produced commercially except for research purposes., General Manufacturing Information: Disinfection byproducts are formed when disinfectants used in water treatment plants react with bromide and, or natural organic matter (i.e., decaying vegetation) present in the source water., Disinfection byproducts, A project to isolate and identify the mutagenic components formed in pulp chlorination was initiated in 1979 at the Pulp and Paper Research Institute of Canada. Mutagenicity of the concentrates and fractions from the pulp chlorination process were tested for reverse mutations in Salmonella typhimurium strain TA100. Most of the mutagenicity was consistently found in one fraction, suggesting one primary mutagen. Because analytical techniques were not sufficiently advanced to easily identify the compound, the compound was called "Mutagen X" or "MX" After about a year of additional work, the chemical identity of MX was determined to be 3-chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone., In acidic solutions MX is a furanone, but at physiological pH it exists primarily in a ring-open form, namely Z-2-chloro-3-(dichloromethyl)-4-oxo-butenoic acid (z-MX), a fraction of which undergoes isomerization to its geometric isomer (E)-2-chloro-3-(dichloromethyl)-4-oxobutenoic acid (EMX). |
| Category | Organic Chemicals |
Documented applications: Uses: 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone (MX) is not known to be produced commercially except for research purposes., General Manufacturing Information: Disinfection byproducts are formed when disinfectants used in water treatment plants react with bromide and, or natural organic matter (i.e., decaying vegetation) present in the source water., Disinfection byproducts, A project to isolate and identify the mutagenic components formed in pulp chlorination was initiated in 1979 at the Pulp and Paper Research Institute of Canada. Mutagenicity of the concentrates and fractions from the pulp chlorination process were tested for reverse mutations in Salmonella typhimurium strain TA100. Most of the mutagenicity was consistently found in one fraction, suggesting one primary mutagen. Because analytical techniques were not sufficiently advanced to easily identify the compound, the compound was called "Mutagen X" or "MX" After about a year of additional work, the chemical identity of MX was determined to be 3-chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone., In acidic solutions MX is a furanone, but at physiological pH it exists primarily in a ring-open form, namely Z-2-chloro-3-(dichloromethyl)-4-oxo-butenoic acid (z-MX), a fraction of which undergoes isomerization to its geometric isomer (E)-2-chloro-3-(dichloromethyl)-4-oxobutenoic acid (EMX)..
3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone is a carbon-based organic compound with CAS registry number 77439-76-0 and molecular formula C5H3Cl3O3 (molecular weight 217.43), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 77439-76-0
Its molecular formula C5H3Cl3O3 comprises 5 C, 3 H, 3 Cl, 3 O atoms.
Also known as: 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone · 3-氯-4-(二氯甲基)-5-羟基-2(5H)-呋喃酮
Category: organic chemicals
The CAS registry number of 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone is 77439-76-0.
Molecular formula C5H3Cl3O3, molecular weight 217.43.
It is also registered under: 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone, 3-氯-4-(二氯甲基)-5-羟基-2(5H)-呋喃酮.
Recorded applications: Uses: 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone (MX) is not known to be produced commercially except for research purposes., General Manufacturing Information: Disinfection byproducts are formed when disinfectants used in water treatment plants react with bromide and, or natural organic matter (i.e., decaying vegetation) present in the source water., Disinfection byproducts, A project to isolate and identify the mutagenic components formed in pulp chlorination was initiated in 1979 at the Pulp and Paper Research Institute of Canada. Mutagenicity of the concentrates and fractions from the pulp chlorination process were tested for reverse mutations in Salmonella typhimurium strain TA100. Most of the mutagenicity was consistently found in one fraction, suggesting one primary mutagen. Because analytical techniques were not sufficiently advanced to easily identify the compound, the compound was called "Mutagen X" or "MX" After about a year of additional work, the chemical identity of MX was determined to be 3-chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone., In acidic solutions MX is a furanone, but at physiological pH it exists primarily in a ring-open form, namely Z-2-chloro-3-(dichloromethyl)-4-oxo-butenoic acid (z-MX), a fraction of which undergoes isomerization to its geometric isomer (E)-2-chloro-3-(dichloromethyl)-4-oxobutenoic acid (EMX)..
Category: Organic Chemicals.
Independent reference data for 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone (CAS 77439-76-0), compiled from public chemistry databases.
| CAS Registry Number | 77439-76-0 |
|---|---|
| PubChem CID | 53665 |
| Molecular formula | C5H3Cl3O3 |
| IUPAC name | 4-chloro-3-(dichloromethyl)-2-hydroxy-2H-furan-5-one |
| UNII (FDA) | SSD7YR4366 |
| Molecular Weight | 217.43 |
|---|---|
| XLogP3 | 1.2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 215.914777 |
| Monoisotopic Mass | 215.914777 |
| Topological Polar Surface Area | 46.5 |
| Heavy Atom Count | 11 |
3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone; 77439-76-0; Mutagen X; MX mutagen; 3-DCHFO; DTXSID6020276; Chloro(dichloromethyl)-5-hydroxy-2(5H)-furanone; 3-Chloro-4-dichloromethyl-5-hydroxy-2-furanone; SSD7YR4366; DTXCID40276; RefChem:499908; 3-chloro-4-(dichloromethyl)-5-hydroxyfuran-2(5H)-one; 4-chloro-3-(dichloromethyl)-2-hydroxy-2H-furan-5-one; 3-Chloro-4-dichloromethyl-5-hydroxy-2(5H)-furanone; 2(5H)-Furanone, 3-chloro-4-dichloromethyl-5-hydroxy-; 3-chloro-4-(dichloromethyl)-5-hydroxy-2,5-dihydrofuran-2-one
| Reported hazard statements | H301, H310, H351, H370 |
|---|
H301: Toxic if swallowed [Danger Acute toxicity, oral]
H310: Fatal in contact with skin [Danger Acute toxicity, dermal]
3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone · CAS 77439-76-0 · C5H3Cl3O3. UNII SSD7YR4366.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.