2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolane

• ChemBase ID: 85890
• Molecular Formular: C10H10BrClO2
• Molecular Mass: 277.5422
• Monoisotopic Mass: 275.95526924
• SMILES: O1C(c2ccc(cc2)Cl)(OCC1)CBr
• Canonical SMILES: BrCC1(OCCO1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H10BrClO2/c11-7-10(13-5-6-14-10)8-1-3-9(12)4-2-8/h1-4H,5-7H2
• InChIKey: XKXPROBTEJTMQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolane
• IUPAC Traditional name: 2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolane
• Synonyms: 2-(Bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolane

Database IDs

• CAS Number: 3418-24-4
• MDL Number: MFCD00052568
• PubChem SID: 162073006
• PubChem CID: 304326

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.644737
• LogD (pH = 7.4): 3.644737
• Log P: 3.644737
• Molar Refractivity: 58.6764 cm^3
• Polarizability: 23.038675 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%