Name: 1,2-Dibromo-3-chloropropane
SKU: 96-12-8

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Basic Information

Molecular Structure:
CAS No.:	96-12-8
Name:	1,2-Dibromo-3-chloropropane

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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Consensus Reports

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.

Standards and Recommendations

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

Specification

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%.

1,2-Dibromo-3-chloropropane can be used to produce 1-chloro-2,3-difluoro-propane

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)	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.