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2014-83-7

Basic Information
CAS No.: 2014-83-7
Name: Benzene,1,3-dichloro-2-(chloromethyl)-
Article Data: 13
Cas Database
Molecular Structure:
Molecular Structure of 2014-83-7 (Benzene,1,3-dichloro-2-(chloromethyl)-)
Formula: C7H5Cl3
Molecular Weight: 195.476
Synonyms: Toluene,a,2,6-trichloro- (7CI,8CI);(2,6-Dichlorophenyl)methyl chloride;1,3-Dichloro-2-(chloromethyl)benzene;2-Chloromethyl-1,3-dichlorobenzene;NSC 86116;a,2,6-Trichlorotoluene;
EINECS: 217-940-4
Density: 1.386 g/cm3
Melting Point: 36-39 °C(lit.)
Boiling Point: 248.288 °C at 760 mmHg
Flash Point: 157.977 °C
Solubility: methanol: 0.1 g/mL, clear
Appearance: white to light yellow crystalline low melting mass
Hazard Symbols: CorrosiveC
Risk Codes: 34
Safety: 26-36/37/39-45
Transport Information: UN 3261 8/PG 2
PSA: 0.00000
LogP: 3.73220
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Specification

The Benzene,1,3-dichloro-2-(chloromethyl)-, with CAS registry number 2014-83-7, belongs to the following product category: Aromatic Halides (substituted). It has the systematic name of 1,3-dichloro-2-(chloromethyl)benzene. This chemical is a kind of white to light yellow crystalline low melting mass. And this chemical is widely used in medicine, pesticide and dye.

Physical properties of Benzene,1,3-dichloro-2-(chloromethyl)-: (1)ACD/LogP: 3.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.769; (4)ACD/LogD (pH 7.4): 3.769; (5)ACD/BCF (pH 5.5): 430.857; (6)ACD/BCF (pH 7.4): 430.857; (7)ACD/KOC (pH 5.5): 2674.605; (8)ACD/KOC (pH 7.4): 2674.605; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 45.809 cm3; (15)Molar Volume: 141.03 cm3; (16)Polarizability: 18.16×10-24cm3; (17)Surface Tension: 39.817 dyne/cm; (18)Enthalpy of Vaporization: 46.583 kJ/mol; (19)Vapour Pressure: 0.039 mmHg at 25°C.

Uses of p-Chloropropiophenone: it can be used to produce 3-Chlor-1-(2,6-dichlorbenzyl)-pyridiniumchlorid. This reaction will need reagent acetonitrile. The reaction time is 14 day(s). The yield is about 53%.

When you are using this chemical, please be cautious about it as the following:
The Benzene,1,3-dichloro-2-(chloromethyl)- may cause burns. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(c(c(c1)Cl)CCl)Cl
(2)InChI: InChI=1/C7H5Cl3/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2
(3)InChIKey: LBOBESSDSGODDD-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C7H5Cl3/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2
(5)Std. InChIKey: LBOBESSDSGODDD-UHFFFAOYSA-N