1,3-Dichloro-2-propanol

HCID 7289

基本情報

CAS
26545-73-3
標準SMILES
OC(CCl)CCl
InChIKey
DEWLEGDTCGBNGU-UHFFFAOYSA-N
分子式
C3H6Cl2O
平均分子量
128.98 g/mol
単同位体質量
127.97957017

概要

1,3-Dichloro-2-propanol (1,3-DCP) can cause cancer according to an independent committee of scientific and health experts.

名称と識別子

優先名称
1,3-Dichloro-2-propanol
IUPAC
1,3-dichloropropan-2-ol
英語名
1,3-Dichloro-2-propanol
分子式
C3H6Cl2O
分子量
128.98514

名称と別名

1,3-DICHLORO-2-PROPANOL96-23-11,3-Dichloropropan-2-ol2-Propanol, 1,3-dichloro-Glycerol 1,3-dichlorohydrinSym-glycerol dichlorohydrin1,3-Dichlorohydrin1,3-DichloroisopropanolEnodrin1,3-Dichloro-2-hydroxypropaneSym-dichloroisopropyl alcohol1,3-Dichloroisopropyl alcohol
名称をさらに表示
Propylene dichlorohydrinalpha-DichlorohydrinGdchalpha,gamma-DichlorohydrinGlycerol alpha,gamma-dichlorohydrinDTXSID6025010alpha-Propenyldichlorohydrin2-Chloro-1-(chloromethyl)ethanol

データベース識別子

CAS
26545-73-3、96-23-1
PubChem CID
7289
DTXSID
DTXSID6025010
ChEMBL
CHEMBL468581
ChEBI
CHEBI:18917
UNII
0F4P2VQC07
EC Number
202-491-9
Nikkaji
J3.964K

物性

構造計算による物性

XLogP
0.8
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
2
重原子数
6

実験および物理化学的性質

Chemical ClassesOther Classes -> Halogenated Alcohols
SpringerMaterials PropertiesBoiling point
LogP0.78
OdorETHEREAL ODOR
Density · 4 件

1.3506 at 63 °F (NTP, 1992) - Denser than water; will sink

1.3506 @ 17 °C/4 °C

Relative density (water = 1): 1.35

1.367 @ 20°C

Color/FormCOLORLESS, SLIGHTLY VISCOUS, LIQUID

物理化学的性質

融点
-4 °C · -4 °C
沸点
174.3 °C · 174.3 °C
比重(密度)
1.3506 g/cm3 · 1.3506 g/cm3(Temp: 17 °C)
酸解離定数(Pka)
12.87 · 12.87±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H301: Toxic if swallowed [Danger Acute toxicity, oral]

P203, P264, P270, P280, P301+P316, P302+P352, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)

Danger

H301+H311 (75.6%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oral; acute toxicity, dermal]

P203, P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P308+P316, P316, P317, P318, P319, P320, P321, P330, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 5 件

Chemical: 2-Propanol, 1,3-dichloro-

Hazard Traits - Carcinogenicity

2-Propanol, 1,3-dichloro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Propanol, 1,3-dichloro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 10-03-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/12450

1,3-Dichloro-2-propanol: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 2-Propanol, 1,3-dichloro-: Environment tier I assessment
DOT Label · 2 件

Poison

Poison

Fire Hazards · 4 件

This chemical is combustible. (NTP, 1992)

Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:

· Combustible material: may burn but does not ignite readily.

Combustible.

Fire PotentialFlammable when exposed to heat, flame, or oxidizers.
Health Hazards · 3 件

SYMPTOMS: Symptoms of exposure to this compound include hemorrhagic gastritis and pharyngitis. Other symptoms include headache, vertigo, nausea, vomiting, pulmonary edema and liver damage.

Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:

· TOXIC and/or CORROSIVE; inhalation, ingestion or skin contact with material may cause severe injury or death.

安全と保護具

Fire Fighting · 3 件

Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)

Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:

Use fine water spray, alcohol-resistant foam, dry powder, carbon dioxide.

First Aid Measures · 4 件

Fresh air, rest. Half-upright position. Refer immediately for medical attention.

Remove contaminated clothes. Rinse and then wash skin with water and soap.

Rinse with plenty of water (remove contact lenses if easily possible). Refer for medical attention.

Rinse mouth. Give one or two glasses of water to drink. Refer immediately for medical attention.

Accidental Release Measures · 2 件

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 3 件

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.

Excerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:

General First Aid:

Safe StorageSeparated from strong oxidants and food and feedstuffs. Well closed.
Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).

毒性情報

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 4(SRC), determined from a structure estimation method(2), indicates that 1,3-dichloro-2-propanol is expected to have very high mobility in soil(SRC). Volatilization of 1,3-dichloro-2-propanol from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 6X10-7 atm-cu m/mole(SRC), obtained using a fragment constant estimation method(3). 1,3-Dichloro-2-propanol is not expected to volatilize from dry soil surfaces(SRC) based upon an experimental vapor pressure of 0.75 mm Hg(4). Based upon conflicting results with aerobic aqueous screening biodegradation tests(5), the importance of biodegradation in soil is unknown.

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 4(SRC), determined from a structure estimation method(2), indicates that 1,3-dichloro-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 6X10-7 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). According to a classification scheme(5), an estimated BCF of 3(3,SRC), from an estimated log Kow of 0.78(6,SRC), suggests the potential for bioconcentration in aquatic organisms is low(SRC). A neutral first-order and base-catalyzed second-order hydrolysis rate constant for 1,3-Dichloro-2-propanol of 3.1X10-3 1/hr and 850 L/mole-hour(2) correspond to half-lives of 1.4 years and 34 days at pH values of 7 and 8, respectively(7,SRC). Based upon conflicting results with aerobic aqueous screening biodegradation tests(8), the importance of biodegradation in water is unknown.

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1,3-dichloro-2-propanol, which has a vapor pressure of 0.75 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 1,3-dichloro-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 8 days(SRC) from its estimated rate constant of 1.8X10-12 atm cu m/mol(3).

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Exposure RoutesThe substance can be absorbed into the body by inhalation, through the skin and by ingestion.
Signs and Symptoms · 4 件

Cough. Sore throat.

MAY BE ABSORBED! Redness.

Redness. Pain.

See Inhalation.

Effluent Concentrations1,3-Dichloro-2-propanol was qualitatively detected as an emission from prime urethane carpet cusions(1). It was detected in the leachate of a munipal waste landfill in Japan at a concn of 27.9 ug/l(2).
Soil Adsorption/Mobility · 1 件

Using a structure estimation method based on molecular connectivity indices(1), the Koc for 1,3-dichloro-2-propanol can be estimated to be about 4(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1,3-dichloro-2-propanol is expected to have very high mobility in soil.

安全データ

ridadr
UN 2750
hazard_class
6.1
packing_group
II

化学と産業

薬理情報

Metabolism/Metabolites · 1 件

METAB OF 1,3-DICHLOROPROPAN-2-OL BY RATS RESULTED IN 2 MERCAPTURIC ACID METABOLITES IN URINE, N,N'-BIS(ACETYL)-S,S'-[1,3-BIS(CYSTEINYL)] PROPAN-2-OL & N-ACETYL-S-(2,3-DIHYDROXYPROPYL)CYSTEINE. ALSO PRODUCED BETA-CHLOROLACTATE AS OXIDATIVE METABOLITE.

MeSH Pharmacological Classification · 2 件

Reagents with two reactive groups, usually at opposite ends of the molecule, that are capable of reacting with and thereby forming bridges between side chains of amino acids in proteins; the locations of naturally reactive areas within proteins can thereby be identified; may also be used for other macromolecules, like glycoproteins, nucleic acids, or other.

Chemical agents that increase the rate of genetic mutation by interfering with the function of nucleic acids. A clastogen is a specific mutagen that causes breaks in chromosomes.

用途と製造

Uses · 4 件

Used as a solvent (hard resins and nitrocellulose), cement for celluloid, binder for watercolors, and intermediate to make photographic and zapon lacquers; [HSDB]

Painting (Pigments, Binders, and Biocides) [Category: Paint]

SOLVENT FOR HARD RESINS AND NITROCELLULOSE; MFR PHOTOGRAPHIC AND ZAPON LACQUER; CEMENT FOR CELLULOID; BINDER FOR WATERCOLORS.

INT IN ORGANIC SYNTHESIS

U.S. Production2023: 1,000,000 - <5,000,000 lb
Industry UsesIntermediate
Methods of ManufacturingPREPARED FROM GLYCEROL, ACETIC ACID AND HCL GAS.
Use ClassificationFood Contaminant -> CONTAMINANT -> JECFA Functional Classes
General Manufacturing Information · 3 件

All Other Basic Organic Chemical Manufacturing

2-Propanol, 1,3-dichloro-: ACTIVE

Propanol, dichloro-: ACTIVE

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関連反応

22 件

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