Name: cis-2-(Bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-ylmethyl benzoate
SKU: 61397-56-6

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Basic Information

Molecular Structure:
CAS No.:	61397-56-6
Name:	cis-2-(Bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-ylmethyl benzoate
Article Data:	3

Formula:	C₁₈H₁₅BrCl₂O₄
Molecular Weight:	446.125
Synonyms:	1,3-Dioxolane-4-methanol,2-(bromomethyl)-2-(2,4-dichlorophenyl)-, benzoate, (2R,4R)-rel- (9CI);1,3-Dioxolane-4-methanol, 2-(bromomethyl)-2-(2,4-dichlorophenyl)-, benzoate,cis-;(2R,4R)-rel-2-(Bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-methanolbenzoate;cis-[2-Bromomethyl-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methylbenzoate;
EINECS:	262-765-9
Density:	1.512 g/cm³
Melting Point:	116-117 °C(Solv: ethanol (64-17-5))
Boiling Point:	528.6 °C at 760 mmHg
Flash Point:	273.5 °C
Solubility:	12μg/L at 20℃
PSA:	44.76000
LogP:	4.81350

Raw Materials

68751-57-5

2234-16-4

98-88-4

2631-72-3

532-32-1

Downstream Products

61397-58-8

67914-86-7

67915-31-5

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Specification

The CAS register number of cis-2-(Bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-ylmethyl benzoate is 61397-56-6. It also can be called as 1,3-dioxolane-4-methanol, 2-(bromomethyl)-2-(3,5-dichlorophenyl)-, benzoate, (2S,4R)- and the IUPAC name about this chemical is [(2R,4S)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate. The molecular formula about this chemical is C₁₈H₁₅BrCl₂O₄and the molecular weight is 446.12. It belongs to the Pharmaceutical Intermediates.

Physical properties about cis-2-(Bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-ylmethyl benzoate are: (1)ACD/LogP: 6.39; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.39; (4)ACD/LogD (pH 7.4): 6.39; (5)#H bond acceptors: 4; (6)#Freely Rotating Bonds: 6; (7)Polar Surface Area: 44.76Å²; (8)Index of Refraction: 1.59; (9)Molar Refractivity: 99.64 cm³; (10)Molar Volume: 294.9 cm³; (11)Polarizability: 39.5x10^-24cm³; (12)Surface Tension: 54.1 dyne/cm; (13)Enthalpy of Vaporization: 80.35 kJ/mol; (14)Boiling Point: 528.6 °C at 760 mmHg; (15)Vapour Pressure: 2.91E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc(cc1)C(=O)OCC2COC(O2)(CBr)c3cc(cc(c3)Cl)Cl
(2)InChI: InChI=1/C18H15BrCl2O4/c19-11-18(13-6-14(20)8-15(21)7-13)24-10-16(25-18)9-23-17(22)12-4-2-1-3-5-12/h1-8,16H,9-11H2/t16-,18+/m0/s1
(3)InChIKey: JPFZAUHKNHKBLW-FUHWJXTLBF
(4)Std. InChI: InChI=1S/C18H15BrCl2O4/c19-11-18(13-6-14(20)8-15(21)7-13)24-10-16(25-18)9-23-17(22)12-4-2-1-3-5-12/h1-8,16H,9-11H2/t16-,18+/m0/s1
(5)Std. InChIKey: JPFZAUHKNHKBLW-FUHWJXTLSA-N