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Basic Information
CAS No.: 3017-96-7
Name: 1-BROMO-2-CHLOROPROPANE
Article Data: 14
Molecular Structure:
Molecular Structure of 3017-96-7 (1-BROMO-2-CHLOROPROPANE)
Formula: C3H6BrCl
Molecular Weight: 157.438
Synonyms: 1-Bromo-2-chloropropane;2-Chloro-1-bromo-propane;Propane, 1-bromo-2-chloro-;
EINECS: 221-158-9
Density: 1.529 g/cm3
Boiling Point: 115.345 °C at 760 mmHg
Flash Point: 27.55 °C
PSA: 0.00000
LogP: 2.00860
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Specification

The Propane,1-bromo-2-chloro- (6CI,7CI,8CI,9CI), with the CAS registry number 3017-96-7 and EINECS registry number 221-158-9, has the systematic name and IUPAC name of 1-bromo-2-chloropropane. And the molecular formula of the chemical is C3H6BrCl.

The characteristics of Propane,1-bromo-2-chloro- (6CI,7CI,8CI,9CI) are as followings: (1)ACD/LogP: 2.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.262; (4)ACD/LogD (pH 7.4): 2.262; (5)ACD/BCF (pH 5.5): 30.825; (6)ACD/BCF (pH 7.4): 30.825; (7)ACD/KOC (pH 5.5): 404.921; (8)ACD/KOC (pH 7.4): 404.921; (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: 1.465; (14)Molar Refractivity: 28.487 cm3; (15)Molar Volume: 102.999 cm3; (16)Polarizability: 11.293 ×10-24cm3; (17)Surface Tension: 29.221 dyne/cm; (18)Density: 1.529 g/cm3; (19)Flash Point: 27.55 °C; (20)Enthalpy of Vaporization: 33.91 kJ/mol; (21)Boiling Point: 115.345 °C at 760 mmHg; (22)Vapour Pressure: 22.696 mmHg at 25°C.

Preparation of Propane,1-bromo-2-chloro- (6CI,7CI,8CI,9CI): This chemical can be prepared by 3-chloro-propene, and the other product is 1,2-dibromo-propane. The reaction will need reagent HBr, catelyst FeBr3, and the menstruum CH2Cl2. The reaction time is 15 hours with temperature of 25°C, and the yield is about 93%. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC(CBr)Cl
(2)InChI: InChI=1/C3H6BrCl/c1-3(5)2-4/h3H,2H2,1H3
(3)InChIKey: YMHXXJJTAGKFBA-UHFFFAOYAJ