基本情報
- 標準SMILES
CC(O)CCl- InChIKey
YYTSGNJTASLUOY-UHFFFAOYSA-N- 分子式
- C3H7ClO
- 平均分子量
- 94.54 g/mol
- 単同位体質量
- 94.01854252
概要
1-chloro-2-propanol is a clear colorless to light amber liquid with a mild non residual odor. (NTP, 1992)
名称と識別子
- 優先名称
- 1-Chloro-2-propanol
- IUPAC
- 1-chloropropan-2-ol
- 現地名
- 1-クロロ-2-プロパノール (約25%2-クロロ-1-プロパノール含む)
- 英語名
- 1-Chloro-2-propanol
- 分子式
- C3H7ClO
- 分子量
- 94.54
名称と別名
名称をさらに表示
データベース識別子
- CAS
127-00-4、68081-94-7、68187-16-6、68187-18-8、68187-19-9- PubChem CID
- 31370
- DTXSID
DTXSID5020285- ChEMBL
CHEMBL1361129- ChEBI
CHEBI:76260- UNII
- ZL0FUS96WW
- EC Number
- 204-819-6
- Nikkaji
- J2.936J
物性
構造計算による物性
- XLogP
- 0.6
- 極性表面積
- 20.2 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 1
- 重原子数
- 5
- 形式電荷
- 0
- 複雑度
- 22.9
実験および物理化学的性質
Chemical Classes
Other Classes -> Halogenated Alcohols
Mutagens
Density
1.115 at 68 °F (NTP, 1992) - Denser than water; will sink
1.115 @ 20 °C
Solubility
greater than or equal to 100 mg/mL at 73 °F (NTP, 1992)
SOL IN WATER, ALC
SOL IN ETHANOL, ETHER, CARBON TETRACHLORIDE
Flash Point
125 °F (NTP, 1992)
125 °F
Boiling Point
259 to 261 °F at 760 mmHg (NTP, 1992)
126-127 °C
Vapor Density
3.3 (NTP, 1992) - Heavier than air; will sink (Relative to Air)
3.3 (air=1)
Vapor Pressure
4.9 mmHg at 68 °F (NTP, 1992)
4.9 [mmHg]
4.9 mm Hg @ 20 °C
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]
物理化学的性質
- 沸点
- 126 · 126-127 °C(lit.)
- 比重(密度)
- 1.111 g/mL · 1.111 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.439(lit.)
- 闪点
- 125 °F · 125 °F
- 貯蔵温度
- Flammables area
- 水溶解度
- Soluble in water
- 溶解性
- Chloroform (Soluble), Methanol (Slightly)
- 外見
- clear liquid
- 酸解離定数(Pka)
- 14.09 · 14.09±0.20(Predicted)
- 色
- Colorless to Light yellow
- Merck
- 14 · 14,7851
- BRN
- 773653 · 773653
- Henry's Law Constant
- 5.8 · 5.8×100 mol/(m3Pa) at 25℃, HSDB (2015)
- 安定性
- 安定。可燃性。強力な酸化剤とは相容れない。
- InChI
- 1S/C3H7ClO/c1-3(5)2-4/h3,5H,2H2,1H3
- InChIKey
- YYTSGNJTASLUOY-UHFFFAOYSA-N
- SMILES
- CC(O)CCl
- CAS データベース
- 127 · 127-00-4(CAS DataBase Reference)
- EPAの化学物質情報
- 1 · 1-Chloro-2-propanol (127-00-4)
化学的性質
化学的特性colourless to light yellow liquid
安全と法規制
GHS分類
GHS Classification
Danger
H226 (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.
Danger
H226: Flammable liquid and vapor [Warning Flammable liquids]
危険有害性情報
Regulatory Information
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.)
Health Hazards
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.
Hazards Summary
Causes damage to the liver and other organs in animal feeding studies; Critical Effects: reproductive; genotoxic; [ACGIH] No adverse effects on fertility in a chronic feeding study of rats; Increased 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.
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
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 3
Mutagens, Flammable agents - 2nd degree
安全と保護具
First Aid
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.
Nonfire Spill Response
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.
Disposal Methods
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.
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.
毒性情報
Environmental Fate
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).
Food Survey Values
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).
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.
Carcinogen Classification
1-Chloro-2-propanol,Technical
TR-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 )
12/10/97
No Evidence
No Evidence
No 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 edema; no 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).
安全データ
- F
- 19
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UA8942000
- ridadr
- UN 2611
- hs_code
- 29055900
- risk_code
- 10-20-36/37/38
- 化審法
- (2)-2002
- 安衛法
- 57,57-2
- 消防法
- 危-4-2-III
- hazard_code
- Xn
- safety_code
- 26-36/39
- hazard_class
- 6.1
- packing_group
- II
- Hazard Classifications
- Acute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- ストレージクラス
- 3 - Flammable liquids
- 有毒物質データの
- 127-00-4(Hazardous Substances Data)
化学と産業
薬理情報
用途と製造
Uses
Used as a chemical intermediate; A residue in foods that have been fumigated or cold sterilized with propylene oxide; [ACGIH]
Chemical intermediate
CHEM INT FOR PROPYLENE OXIDE & OTHER ORG COMPDS
応用分野
用途化学的中間産物 (HSDB (2015))
使用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
一般的な説明Clear colorless to light amber liquid with a mild non residual odor.
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