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CAS No.: | 96-24-2 |
---|---|
Name: | 3-Chloro-1,2-propanediol |
Article Data: | 191 |
Molecular Structure: | |
Formula: | C3H7ClO2 |
Molecular Weight: | 110.54 |
Synonyms: | (RS)-3-Chloro-1,2-propanediol;(RS)-a-Chlorohydrin;1,2-Dihydroxy-3-chloropropane;1-Chloro-1-deoxyglycerol;1-Chloro-2,3-dihydroxypropane;1-Chloro-2,3-propanediol;3-Chloro-1,2-propanediol;3-Chloro-1,2-propylene glycol;3-Chloropropanediol;3-Monochloro-1,2-propanediol;Chlorohydrin;Chloropropanediol;Ekorod A;Epibloc;Glycerin epichlorohydrin;Glycerinmonochlorohydrin;Glycerol 3-chlorohydrin;Glycerol monochlorohydrin;Glycerol a-chlorohydrin;Glyceryl chloride;Glyceryl a-chlorohydrin;U 5897;a-Chlorohydrin;a-Monochlorohydrin; |
EINECS: | 202-492-4 |
Density: | 1.322 g/cm3 |
Melting Point: | -40 °C |
Boiling Point: | 213 °C at 760 mmHg |
Flash Point: | 113.3 °C |
Solubility: | Soluble in water |
Appearance: | Clear pale yellow liquid |
Hazard Symbols: | T |
Risk Codes: | 60-21-23/25-41-39-36-23/24/25 |
Safety: | 53-26-36-39-45-38-36/37/39 |
Transport Information: | UN 2689 6.1/PG 3 |
PSA: | 40.46000 |
LogP: | -0.42160 |
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The alpha-Chlorohydrin, with the CAS registry number 96-24-2, is also known as 3-Chloro-1,2-propanediol. Its EINECS registry number is 202-492-4. Its IUPAC name is called 3-chloropropane-1,2-diol. This chemical's classification codes are Agricultural Chemical; Chemosterilants; Drug / Therapeutic Agent; Experimental pesticide; Insect attractant, repellent and chemosterilant; Mutation data; Pesticides; Reproductive Effect; Rodenticide; Skin / Eye Irritant; Tumor data. This chemical not only can be used in organic synthesis, drug intermediates but also for the preparation of plasticizers, surfactants, dyes, drugs and Ganyou Yan biology. In addition, it can also be used to lower the freezing point of TNT.
Physical properties of alpha-Chlorohydrin: (1)ACD/LogP: -0.76; (2)ACD/LogD (pH 5.5): -0.76; (3)ACD/LogD (pH 7.4): -0.76; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 9.21; (7)ACD/KOC (pH 7.4): 9.21; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.473; (12)Molar Refractivity: 23.82 cm3; (13)Molar Volume: 84.8 cm3; (14)Surface Tension: 45.8 dyne/cm; (15)Density: 1.303 g/cm3; (16)Flash Point: 113.3 °C; (17)Enthalpy of Vaporization: 52.26 kJ/mol; (18)Boiling Point: 213 °C at 760 mmHg; (19)Vapour Pressure: 0.0374 mmHg at 25°C.
Preparation: this chemical can be prepared by glycerin and acetic acid. This reaction will need dry hydrogen chloride gas.
Uses of alpha-Chlorohydrin: it can be used to produce 1,2-diacetoxy-3-chloro-propane. This reaction will need reagent concentrated sulfuric acid.
When you are using this chemical, please be cautious about it as the following:
This chemical that at low levels can cause damage to health. It is toxic by inhalation, in contact with skin and if swallowed. Besides, this chemical may cause sensitisation by inhalation. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(C(CCl)O)O
(2)InChI: InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2
(3)InChIKey: SSZWWUDQMAHNAQ-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
bird - wild | LD50 | oral | 23700ug/kg (23.7mg/kg) | Archives of Environmental Contamination and Toxicology. Vol. 12, Pg. 355, 1983. | |
mammal (species unspecified) | LD50 | oral | 82mg/kg (82mg/kg) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE AUTONOMIC NERVOUS SYSTEM: OTHER (DIRECT) PARASYMPATHOMIMETIC BEHAVIORAL: GENERAL ANESTHETIC | Annals of Applied Biology. Vol. 113, Pg. 307, 1988. |
mouse | LC50 | inhalation | > 90ppm/4H (90ppm) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS LUNGS, THORAX, OR RESPIRATION: DYSPNEA | AMA Archives of Industrial Health. Vol. 14, Pg. 250, 1956. |
mouse | LD50 | intraperitoneal | 73mg/kg (73mg/kg) | Journal of Medicinal Chemistry. Vol. 18, Pg. 116, 1975. | |
mouse | LD50 | oral | 160mg/kg (160mg/kg) | BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA | AMA Archives of Industrial Health. Vol. 14, Pg. 250, 1956. |
rabbit | LD50 | skin | 800uL/kg (0.8mL/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION BEHAVIORAL: TREMOR BEHAVIORAL: ATAXIA | National Technical Information Service. Vol. OTS0543607, |
rat | LCLo | inhalation | 125ppm/4H (125ppm) | Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 343, 1949. | |
rat | LD50 | oral | 26mg/kg (26mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | International Pest Control. Vol. 24, Pg. 20, 1982. |
rat | LD50 | skin | 1057mg/kg (1057mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION BEHAVIORAL: TREMOR BEHAVIORAL: ATAXIA | National Technical Information Service. Vol. OTS0543607, |
rat | LDLo | intraperitoneal | 10mg/kg (10mg/kg) | National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 9, 1953. |