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CAS No.: | 96-12-8 |
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Name: | 1,2-Dibromo-3-chloropropane |
Molecular Structure: | |
Formula: | C3H5Br2Cl |
Molecular Weight: | 236.334 |
Synonyms: | Propane,1,2-dibromo-3-chloro-;1-Chloro-2,3-dibromopropane;3-Chloro-1,2-dibromopropane;DBCP;Dibromochloropropane;Fumazone;NSC 1512;Nemafume;Nemagon;Nemagon 20;Nemagon 20G;Nemagon 90;Nemagon Soil Fumigant;Nemapaz;Nemazon;OS 1897; |
EINECS: | 202-479-3 |
Density: | 2.034 g/cm3 |
Melting Point: | 6 °C |
Boiling Point: | 198.614 °C at 760 mmHg |
Flash Point: | 80.455 °C |
Solubility: | Slightly soluble in water, but soluble in ethanol, acetone, hydrocarbon; Miscible with oil, dichloropropane, isopropanol |
Appearance: | colourless to slightly yellow liquid |
Hazard Symbols: | T,F |
Risk Codes: | 45-46-60-25-48/20/22-52/53-39/23/24/25-11 |
Safety: | 53-45-61-36/37-16-7 |
Transport Information: | UN 2872 |
PSA: | 0.00000 |
LogP: | 2.38360 |
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NTP 10th Report on Carcinogens. IARC Cancer Review: Group 2B IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 (1987),p. 191.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Sufficient Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 15 (1977),p. 139.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human Limited Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 20 (1979),p. 83.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Sufficient Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 20 (1979),p. 83.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . NCI Carcinogenesis Bioassay Completed; Results Positive: mouse, rat NCITR* National Cancer Institute Carcinogenesis Technical Report Series. (Bethesda, MD 20014) No. NCI-CG-TR-28 ,1978. . EPA Genetic Toxicology Program. Community Right-To-Know List. Reported in EPA TSCA Inventory.
OSHA PEL: TWA 0.001 ppm; Cancer Hazard
DFG MAK: Animal Carcinogen, Suspected Human Carcinogen
NIOSH REL: (Dibromochloropropane) CL 0.01 ppm/30M
DOT Classification: 6.1; Label: KEEP AWAY FROM FOOD
1,2-Dibromo-3-chloropropane is an organic compound with the formula C3H5Br2Cl, and its systematic name is the same with the product name. With the CAS registry number 96-12-8, it is also named as 3-Chloro-1,2-dibromopropane. It belongs to the product categories of Pharmaceutical Raw Materials; Analytical Chemistry; Chlorinated Compounds (Environmental Endocrine Disruptors); Environmental Endocrine Disruptors; Standard Solution of Volatile Organic Compounds for Water & Soil Analysis; Standard Solutions (VOC); BromoChemical Class; ChloroVolatiles/ Semivolatiles; DIA - DICPesticides; Alpha Sort; BromoVolatiles/ Semivolatiles; ChemicalClass; Fungicides; Halogenated; NematicidesPesticides; Others; Pesticides. Its EINECS number is 202-479-3. In addition, the molecular weight is 236.33. Its classification codes are: (1)Agricultural Chemical; (2)Anthelmintics; (3)Anti-Infective Agents; (4)Antinematodal agents; (5)Antiparasitic Agents; (6)Fungicide, bactericide, wood preservative; (7)Insecticides; (8)Mutation data; (9)Nematocide; (10)Pesticides; (11)Reproductive Effect; (12)Skin / Eye Irritant; (13)Tumor data. This chemical should be sealed and stored in a cool and ventilated place. Moreover, it should be protected from oxides, heat and fire. It is used as a pesticide, and it is a soil fumigant formerly used in American agriculture.
Physical properties of 1,2-Dibromo-3-chloropropane are: (1)ACD/LogP: 2.515; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.52; (4)ACD/LogD (pH 7.4): 2.52; (5)ACD/BCF (pH 5.5): 48.01; (6)ACD/BCF (pH 7.4): 48.01; (7)ACD/KOC (pH 5.5): 556.03; (8)ACD/KOC (pH 7.4): 556.03; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.536; (13)Molar Refractivity: 36.219 cm3; (14)Molar Volume: 116.18 cm3; (15)Polarizability: 14.358×10-24cm3; (16)Surface Tension: 39.69 dyne/cm; (17)Density: 2.034 g/cm3; (18)Flash Point: 80.455 °C; (19)Enthalpy of Vaporization: 41.704 kJ/mol; (20)Boiling Point: 198.614 °C at 760 mmHg; (21)Vapour Pressure: 0.5 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-chloropropene and bromine at common pressure at the temperature of 10 - 15 °C. The products are got by vacuum distillation and purification.
Uses of 1,2-Dibromo-3-chloropropane: it can be used to produce 1-chloro-2,3-difluoro-propane. It will need reagent BrF3 and solvent 1,1,2-trichloro-1,2,2-trifluoro-ethane with the reaction time of 1 hour. The yield is about 85%.
When you are using this chemical, please be cautious about it as the following:
This chemical is highly flammable, so you should keep it away from sources of ignition - No smoking. It is toxic as it has a danger of very serious irreversible effects through inhalation, in contact with skin and if swallowed. Moreover, it is toxic to aquatic organisms as it may cause long-term adverse effects in the aquatic environment. This chemical is harmful as it has a danger of serious damage to health by prolonged exposure through inhalation and if swallowed. It may cause cancer and heritable genetic damage, and it may impair fertility. You should keep container tightly closed. When using it, you need to wear suitable protective clothing and gloves. In case of accident or if you feel unwell, you need to seek medical advice immediately (show the label where possible). It should be avoided exposure, and you should obtain special instructions before use. You must avoid releasing it to the environment, and you need to refer to special instructions/safety data sheet.
You can still convert the following datas into molecular structure:
(1)SMILES: BrC(CBr)CCl
(2)Std. InChI: InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2
(3)Std. InChIKey: WBEJYOJJBDISQU-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
chicken | LD50 | oral | 60mg/kg (60mg/kg) | Toxicology and Applied Pharmacology. Vol. 3, Pg. 545, 1961. | |
guinea pig | LD50 | oral | 150mg/kg (150mg/kg) | Pesticide Chemicals Official Compendium, Association of the American Pesticide Control Officials, Inc., 1966. Vol. -, Pg. 797, 1966. | |
mouse | LD50 | intraperitoneal | 123mg/kg (123mg/kg) | Mutation Research. Vol. 68, Pg. 169, 1979. | |
mouse | LD50 | oral | 257mg/kg (257mg/kg) | Guide to the Chemicals Used in Crop Protection. Vol. 6, Pg. 172, 1973. | |
rabbit | LD50 | oral | 180mg/kg (180mg/kg) | Toxicology and Applied Pharmacology. Vol. 3, Pg. 545, 1961. | |
rabbit | LD50 | skin | 1400mg/kg (1400mg/kg) | Toxicology and Applied Pharmacology. Vol. 3, Pg. 545, 1961. | |
rat | LC50 | inhalation | 103ppm/8H (103ppm) | Federation Proceedings, Federation of American Societies for Experimental Biology. Vol. 15, Pg. 448, 1956. | |
rat | LD50 | oral | 170mg/kg (170mg/kg) | Toxicology and Applied Pharmacology. Vol. 3, Pg. 545, 1961. | |
rat | LD50 | subcutaneous | 100mg/kg (100mg/kg) | Toxicology. Vol. 27, Pg. 287, 1983. |