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1-Chlorpropan-2-ol
PROPYLENE CHLOROHYDRIN · CHLOROPROPANOL · PROPYLENE CHLOROHYDRINE · Chloro-2-propa · 1-CHLOROPROPANOL · MONOCHLORPROPANOL · 1-chloro-2-propano · 3-Chloro-2-propanol
Identifikatoren & physikalische Daten
| CAS No. | 127-00-4 |
|---|---|
| Summenformel | C3H7ClO |
| Durchschnittliche Molmasse | 94,54 g/mol |
| Monoisotopische Masse | 94,01854252 g/mol |
| SMILES | CC(O)CCl |
| InChIKey | YYTSGNJTASLUOY-UHFFFAOYSA-N |
| PubChem CID | 31370 |
| ChEMBL | CHEMBL1361129 |
| ChEBI | CHEBI:76260 |
| EC No. | 204-819-6 |
| DTXSID | DTXSID5020285 |
| Lokaler Name | 1-Chlorpropan-2-ol |
Chemische & physikalische Eigenschaften
| XLogP | 0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 5 |
| Formalladung | 0 |
| Komplexität | 22,9 |
| Stoffklassen | Other Classes -> Halogenated AlcoholsMutagens |
| Dichte | 1.115 at 68 °F (NTP, 1992) - Denser than waterwill sink1.115 @ 20 °C1.111 g/mL at 25 °C(lit.) |
| Color/Form | COLORLESS LIQUID |
| Löslichkeit | greater than or equal to 100 mg/mL at 73 °F (NTP, 1992)SOL IN WATER, ALCSOL IN ETHANOL, ETHER, CARBON TETRACHLORIDESoluble in waterChloroform (Soluble), Methanol (Slightly) |
| Flammpunkt | 125 °F (NTP, 1992) |
| Siedepunkt | 259 to 261 °F at 760 mmHg (NTP, 1992)126-127 °C126-127 °C(lit.) |
| Decomposition | WHEN HEATED TO DECOMP, IT EMITS HIGHLY TOXIC FUMES OF /HYDROGEN CHLORIDE/. |
| Dampfdichte | 3.3 (NTP, 1992) - Heavier than airwill sink (Relative to Air)3.3 (air=1) |
| Dampfdruck | 4.9 mmHg at 68 °F (NTP, 1992)4.9 [mmHg]4.9 mm Hg @ 20 °C |
| Brechungsindex | INDEX OF REFRACTION: 1.4392 @ 20 °C/Dn20/D 1.439(lit.) |
| Physical Description | 1-chloro-2-propanol is a clear colorless to light amber liquid with a mild non residual odor. (NTP, 1992)Colorless liquid with a faintly ethereal odor[ACGIH] |
| Lagerbedingungen | Flammables area |
| Aggregatzustand | clear liquid |
| pKa (Säurekonstante) | 14.09±0.20(Predicted) |
| Farbe | Colorless to Light yellow |
| Merck | 14,7851 |
| BRN | 773653 |
| Henry-Konstante | 5.8×100 mol/(m3Pa) at 25℃, HSDB (2015) |
| Stabilität | Stable. Flammable. Incompatible with strong oxidizing agents. |
| InChI | 1S/C3H7ClO/c1-3(5)2-4/h3,5H,2H2,1H3 |
| InChIKey | YYTSGNJTASLUOY-UHFFFAOYSA-N |
| SMILES | CC(O)CCl |
| CAS Datenbank | 127-00-4(CAS DataBase Reference) |
| EPA chemische Informationen | 1-Chloro-2-propanol (127-00-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 173 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H226: Flammable liquid and vapor [Warning Flammable liquids] |
|---|---|
| Regulatorische Informationen | Chemical: 2-Propanol, 1-chloro-2-Propanol, 1-chloro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| DOT-Kennzeichnung | Poison Flammable Liquid |
| Brandgefahren | This chemical is combustible. (NTP, 1992) |
| Brandpotenzial | MODERATE, WHEN EXPOSED TO HEAT OR FLAME. |
| Gesundheitsgefahren | SYMPTOMS: This compound causes skin and eye irritation. It may also be irritating to the mucous membranes and upper respiratory tract. Other symptoms include nasal irritation, nausea, vomiting, giddiness, dizziness, incoordination, visual disturbances and coma. It may also cause hemolysis, central nervous system effects and liver and kidney damage. Coughing, confusion and unconsciousness have also been reported. |
| Gefahrenübersicht | Causes damage to the liver and other organs in animal feeding studiesCritical Effects: reproductivegenotoxic[ACGIH] No adverse effects on fertility in a chronic feeding study of ratsIncreased testis weights and sperm abnormalities--possible evidence of slight reproductive toxicity[NTP] General anesthetic effect in lethal dose feeding studies of guinea pigs[RTECS] An irritant of the skin, eyes, and respiratory tract[CAMEO] See 2-Chloro-1-propanol. |
| Reaktive Gruppe | Alcohols and Polyols |
| Special Reports | Toxicology & Carcinogenesis Studies of 1-Chloro-2-propanol (Technical Grade) in F344/N Rats and B6C3F1 Mice (Drinking Water Studies) p.6 Technical Report Series No. 477 (1998) NIH Publication No. 98-3967 U.S. Department of Health and Human Services, National Toxicology Program, National Institute of Environmental Health Sciences, Research Triangle Park, NC 27709 |
| Reactivity Profile | May be sensitive to prolonged exposure to light. Incompatible with strong oxidizing agents. (NTP, 1992) |
| Air and Water Reactions | Soluble in water. |
| NFPA Hazard Classification | 2 - Materials that, under emergency conditions, can cause temporary incapacitation or residual injury.2 - Materials that must be moderately heated or exposed to relatively high ambient temperatures before ignition can occur. Materials would not under normal conditions form hazardous atmospheres with air, but under high ambient temperatures or under moderate heating could release vapor in sufficient quantities to produce hazardous atmospheres with air.0 - Materials that in themselves are normally stable, even under fire conditions. |
| Hazard Classes and Categories | Flam. Liq. 3 (100%)Flammable liquids - Category 3Mutagens, Flammable agents - 2nd degree |
| Brandbekämpfung | Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| Erste Hilfe | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. |
| Brandbekämpfungsverfahren | ALC FOAM, SPRAY, MIST, DRY CHEM. |
| Lagerbedingungen | SHOULD BE STORED IN COOL, WELL-VENTILATED PLACE, OUT OF DIRECT RAYS OF SUN, AWAY FROM AREAS OF HIGH FIRE HAZARD, &...PERIODICALLY INSPECTED & MONITORED. INCOMPATIBLE MATERIALS SHOULD BE ISOLATED FROM EACH OTHER. |
| Freisetung ohne Brand | SMALL SPILLS AND LEAKAGE: If you should spill this chemical, use absorbent paper to pick up all liquid spill material. Seal the absorbent paper, as well as any of your clothing which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Wash any surfaces you may have contaminated with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. |
| Entsorgungsverfahren | SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices. |
| Isolation and Evacuation | Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]: |
| Threshold Limit Values (TLV) | 1.0 [ppm] |
| Personal Protective Equipment (PPE) | RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. |
| Umweltverhalten | TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 2(SRC), determined from a structure estimation method(2), indicates that 1-chloro-2-propanol is expected to have very high mobility in soil(SRC). Volatilization of 1-chloro-2-propanol from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 1.7X10-6 atm-cu m/mole(SRC), obtained using a fragment constant estimation method(3). The potential for volatilization of 1-chloro-2-propanol from dry soil surfaces may exist(SRC) based upon a vapor pressure of 4.9 mm Hg(4). The importance of biodegradation of 1-chloro-2-propanol in soil is unknown(SRC).AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 2(SRC), determined from a structure estimation method(2), indicates that 1-chloro-2-propanol is not expected to adsorb to suspended solids and sediment in water(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 1.7X10-6 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Volatilization half-lives for a model river and model lake are 150 days and 3 years, respectively(SRC), using an estimation method(3). According to a classification scheme(5), an estimated BCF of 3(3,SRC), from an estimated log Kow(6,SRC), suggests the potential for bioconcentration in aquatic organisms is low(SRC). A neutral first-order hydrolysis rate constant of 1.1X10-8 1/s for 1-chloro-2-propanol corresponds to a half-life of 2 years a pH 7(7), the half-life for hydrolysis at pH 8 is expected to be approximately 1 month by analogy to 1,3-dichloro-2-propanol(SRC). The importance of biodegradation of 1-chloro-2-propanol in water is unknown(SRC).ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1-chloro-2-propanol, which has a vapor pressure of 4.9 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 1-chloro-2-propanol is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC)the half-life for this reaction in air is estimated to be 5 days(SRC) from its estimated rate constant of 3.19X10-12 cu cm/molecule-sec at 25 °C(3). |
| Lebensmitteluntersuchungswerte | 1-chloro-2-propanol was qualitatively detected as a volatile component of meat(1). 1-Chloro-2-propanol may be formed in foods (e.g., flour, pepper, cocoa, walnut meat, tapioca starch, glazed cherries, glazed citron, and dehydrated potato granules) fumigated with propylene oxide(2). |
| Unerwünschte Wirkungen | Neurotoxin - Acute solvent syndrome |
| Ongoing Test Status | The following link will take the user to the National Toxicology Program (NTP) Test Agent Search Results page, which tabulates all of the "Standard Toxicology & Carcinogenesis Studies", "Developmental Studies", and "Genetic Toxicity Studies" performed with this chemical. Clicking on the "Testing Status" link will take the user to the status (i.e., in review, in progress, in preparation, on test, completed, etc.) and results of all the studies that the NTP has done on this chemical. [http://ntp-apps.niehs.nih.gov/ntp_tox/index.cfm?fuseaction=ntpsearch.searchresults&searchterm=127-00-4] |
| Soil Adsorption/Mobility | Using a structure estimation method based on molecular connectivity indices(1), the Koc for 1-chloro-2-propanol can be estimated to be about 2(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1-chloro-2-propanol is expected to have very high mobility in soil. |
| Artificial Pollution Sources | 1-Chloro-2-propanol's production and use as a chemical intermediate(1) may result in its release to the environment through various waste streams. |
| Carcinogen Classification | 1-Chloro-2-propanol,TechnicalTR-477: Toxicology and Carcinogenesis Studies of 1-Chloro-2-Propanol (Technical Grade) (CASRN 127-00-4) in F344/N Rats and B6C3F1 Mice (Drinking Water Studies) (1998 )12/10/97No Evidence |
| Environmental Bioconcentration | An estimated BCF of 3 was calculated for 1-chloro-2-propanol(SRC), using an estimated log Kow of 0.53(1,SRC) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low. |
| Volatilization from Water/Soil | The Henry's Law constant for 1-chloro-2-propanol is estimated as 1.7X10-6 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 1-chloro-2-propanol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as approximately 150 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as approximately 3 years(SRC). 1-Chloro-2-propanol's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of 1-chloro-2-propanol from dry soil surfaces may exist(SRC) based upon a vapor pressure of 4.9 mm Hg(3). |
| Non-Human Toxicity Excerpts | PROPYLENE CHLOROHYDRIN RATED 7 ON RABBIT EYES, ...TESTED EXTERNALLY ON EYES OF RABBITS &...RATED NUMERICALLY ON SCALE OF 1-10 ACCORDING TO DEGREE OF INJURY... AFTER 24 HR /OBSERVATION/, PAYING PARTICULAR ATTENTION TO CONDITION OF CORNEA. MOST SEVERE INJURIES HAVE BEEN RATED 10. /PROPYLENE CHLOROHYDRIN/MUTAGENICITY FOR SALMONELLA OF SOME MONO- & DI-HALOPROPANOLS STUDIED REVEALED THAT 1-CHLORO-2-PROPANOL WAS AMONG THOSE MUTAGENIC FOR SALMONELLA TYPHIMURIUM. TA1535 BUT NOT FOR TA1538. /SRP: AMES TEST/Rats given 15 exposures by inhalation (6 hr each) of 250 ppm 1-chloro-2-propanol displayed lethargy, irregular weight gains, congestion, and perivascular edema in the lungs. At 100 ppm, the lungs were observed congested with perivascular edemano effects were observed at 30 ppm. In a 21 day oral study, rats were dosed with either 7.6, 25.4, or 76 mg/kg/day propylene chlorohydrin ... . No systemic toxicity was observed.In a 13 week study, Sprague-Dawley rats were dosed by oral gavage with 1, 7, and 50 mg/kg/day propylene chlorohydrin (75:25 1-chloro-2-propanol and 2-chloro-1-propanol). ... No findings of note except for histopathological changes in the acinar cells of the pancreas.For more Non-Human Toxicity Excerpts (Complete) data for 2-PROPANOL, 1-CHLORO- (8 total), please visit the HSDB record page. |
| Environmental Abiotic Degradation | The rate constant for the vapor-phase reaction of 1-chloro-2-propanol with photochemically-produced hydroxyl radicals has been estimated as 3.19X10-12 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 5 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). A neutral first-order hydrolysis rate constant of 1.1X10-8 1/s corresponds to a half-life of 2 years a pH 7(2). By analogy to 1,3-dichloro-2-propanol which has a base-catalyzed second-order hydrolysis rate constant of 850 L/mole-hour(3), 1-chloro-2-propanol is expected to have a half-live of approximately 1 month at pH 8(4,SRC). 1-Chloro-2-propanol is not expected to directly photolyze due to the lack of absorption in the environmental spectrum(5). |
| Probable Routes of Human Exposure | Occupational exposure to 1-chloro-2-propanol may occur through inhalation and dermal contact with this compound at workplaces where 1-chloro-2-propanol is produced or used(SRC). The general population may be exposed to 1-chloro-2-propanol via food fumigated with propylene oxide(1). |
| F | 19 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2611 |
| Zollcode | 29055900 |
| RTECS-Nr. | UA8942000 |
| R-Sätze (R) | 10-20-36/37/38 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-36/39 |
| Gefahrenklasse | 6.1Acute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | II |
| Lagerklasse | 3 - Flammable liquids |
| Gefahrstoffdaten | 127-00-4(Hazardous Substances Data) |
Anwendungen & Verwendung
Verwenden
1-Chloro-2-propanol has been used as:chemical intermediate for the manufacture of propylene oxide, a starting material for production of polyurethane polyols and propylene glycolas α,β-halohydrin standard during the enzymatic synthesis of α,β-halohydrins from gaseous alkenes