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594-37-6

Basic Information
CAS No.: 594-37-6
Name: 1,2-DICHLOROISOBUTANE
Article Data: 49
Molecular Structure:
Molecular Structure of 594-37-6 (1,2-DICHLOROISOBUTANE)
Formula: C4H8Cl2
Molecular Weight: 127.014
Synonyms: 1,2-Dichloro-2-methylpropane;2-Methyl-1,2-dichloropropane;NSC 166449;
EINECS: 209-837-8
Density: 1.082 g/cm3
Melting Point: -70.34°C (estimate)
Boiling Point: 106.5 °C at 760 mmHg
Flash Point: 15.6 °C
Hazard Symbols: FlammableF,IrritantXi
Risk Codes: 11-36/37/38
Safety: 16-26-36/37/39
PSA: 0.00000
LogP: 2.24260
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Specification

The CAS registry number of Propane,1,2-dichloro-2-methyl- is 594-37-6. It belongs to the product categories of Alkyl; Halogenated Hydrocarbons; Organic Building Blocks. This chemical is also named as 1,2-Dichloroisobutane. Its EINECS registry number is 209-837-8. In addition, its molecular formula is C4H8Cl2 and molecular weight is 127.01. Its systematic name and IUPAC name are the same which is called 1,2-dichloro-2-methylpropane.

Physical properties about Propane,1,2-dichloro-2-methyl- are: (1)ACD/LogP: 2.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.11; (4)ACD/LogD (pH 7.4): 2.11; (5)ACD/BCF (pH 5.5): 23.66; (6)ACD/BCF (pH 7.4): 23.66; (7)ACD/KOC (pH 5.5): 335.03; (8)ACD/KOC (pH 7.4): 335.03; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.428; (13)Molar Refractivity: 30.24 cm3; (14)Molar Volume: 117.3 cm3; (15)Surface Tension: 25.3 dyne/cm; (16)Density: 1.082 g/cm3; (17)Flash Point: 15.6 °C; (18)Enthalpy of Vaporization: 33.11 kJ/mol; (19)Boiling Point: 106.5 °C at 760 mmHg; (20)Vapour Pressure: 32.9 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-chloro-2-methyl-propene. This reaction will need reagents Me3SiCl, H2O. The reaction time is 5 hours at ambient temperature. The yield is about 70 %.

Propane,1,2-dichloro-2-methyl- can be prepared by 3-chloro-2-methyl-propene

When you are using this chemical, please be cautious about it as the following:
This chemical may catch fire in contact with air, only need brief contact with an ignition source, have a very low flash point or evolve highly flammable gases in contact with water. It may cause inflammation to the skin or other mucous membranes. It is highly flammable and irritating to eyes, respiratory system and skin. 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 must keep it away from sources of ignition - No smoking.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCC(Cl)(C)C
(2)InChI: InChI=1/C4H8Cl2/c1-4(2,6)3-5/h3H2,1-2H3
(3)InChIKey: OQPNDCHKFIHPBY-UHFFFAOYAJ

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LC50 inhalation 7500ppm/2H (7500ppm)   "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 101, 1986.