2-(3-bromophenyl)-1,3-dioxolane

• ChemBase ID: 86860
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: Brc1cccc(c1)C1OCCO1
• Canonical SMILES: Brc1cccc(c1)C1OCCO1
• InChI: InChI=1S/C9H9BrO2/c10-8-3-1-2-7(6-8)9-11-4-5-12-9/h1-3,6,9H,4-5H2
• InChIKey: VYPYKCPWNPPBBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-1,3-dioxolane
• IUPAC Traditional name: 2-(3-bromophenyl)-1,3-dioxolane
• Synonyms: 3-Bromobenzaldehyde ethylene acetal; 1-Bromo-3-(1,3-dioxolan-2-yl)benzene; 2-(3-Bromophenyl)-1,3-dioxolane; 2-(3-Bromophenyl)-1,3-dioxolane; 3-Bromobenzaldehyde ethylene acetal; 2-(3-Bromophenyl)-1,3-dioxolane; 3-溴苯甲醛乙缩醛; 2-(3-溴苯基)-1,3-二氧戊环

Database IDs

• CAS Number: 17789-14-9
• EC Number: 241-766-8
• MDL Number: MFCD00003209
• Beilstein Number: 1344030
• PubChem SID: 24851838; 162073976
• PubChem CID: 87306

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7251527
• LogD (pH = 7.4): 2.7251527
• Log P: 2.7251527
• Molar Refractivity: 49.06 cm^3
• Polarizability: 19.348347 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 132-133 °C/8 mmHg(lit.); 132-133°C/8mm; 132-133°C/8mm
• Flash Point: >110°C(230°F); >113 °C; >113°C; >235.4 °F
• Density: 1.514; 1.514 g/mL at 25 °C(lit.)
• Refractive Index: 1.563; 1.5630; n20/D 1.563(lit.)

Safety Information

• Storage Warning: Irritant/Light Sensitive
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C9H9BrO2

DETAILS

Sigma Aldrich - 197610

Packaging
25 g in glass bottle