Description

cis-2-(Bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-ylmethyl benzoate (CAS No. 61397-56-6) is a highly specialized organic compound with the molecular formula C₁₈H₁₅BrCl₂O₄. This compound features a unique cis-configuration, integrating a bromomethyl group, a 2,4-dichlorophenyl moiety, and a benzoate ester within a 1,3-dioxolane ring structure. Its precise stereochemistry and functional groups make it a valuable intermediate in synthetic organic chemistry, particularly for pharmaceutical and agrochemical research. The compound is supplied as a high-purity solid (>95% by HPLC) and is ideal for use in nucleophilic substitution reactions, catalytic transformations, and as a building block for complex molecular architectures. Store in a cool, dry place under inert conditions to ensure stability.

Properties

• CAS Number: 61397-56-6
• Complexity: 460
• IUPAC Name: [(2R,4S)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
• InChI: InChI=1S/C18H15BrCl2O4/c19-11-18(15-7-6-13(20)8-16(15)21)24-10-14(25-18)9-23-17(22)12-4-2-1-3-5-12/h1-8,14H,9-11H2/t14-,18+/m1/s1
• InChI Key: OXUPOIXSQGXRGF-KDOFPFPSSA-N
• Exact Mass: 443.95308
• Molecular Formula: C18H15BrCl2O4
• Molecular Weight: 446.1
• SMILES: C1[C@H](O[C@@](O1)(CBr)C2=C(C=C(C=C2)Cl)Cl)COC(=O)C3=CC=CC=C3
• Topological: 44.8
• Monoisotopic Mass: 443.95308
• Synonyms: 61397-56-6, cis-2-(Bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-ylmethyl benzoate, EINECS 262-765-9, 262-765-9, (cis-2-(Bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl benzoate, rel-((2R,4S)-2-(Bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl benzoate, Cis-[2-Bromomethyl-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate, [(2R,4S)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate, 61397-57-7, SCHEMBL7469279, AKOS015891329, D82338

This compound serves as a versatile synthetic intermediate in the development of pharmaceuticals and agrochemicals. Its reactive bromomethyl and ester groups enable facile modifications, making it useful in cross-coupling reactions and polymer synthesis. Researchers leverage its stereochemistry for asymmetric synthesis and chiral derivatization. It may also find application in material science for designing functionalized polymers or coatings.

Safety and Hazards

GHS Hazard Statements

• H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
• H413 (50%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (50%)
• Acute Tox. 4 (50%)
• Skin Irrit. 2 (50%)
• Eye Irrit. 2 (50%)
• Acute Tox. 4 (50%)
• STOT SE 3 (50%)
• Aquatic Chronic 4 (50%)

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