1-bromo-2-(1,1-dimethoxyethyl)benzene

• ChemBase ID: 141259
• Molecular Formular: C10H13BrO2
• Molecular Mass: 245.11302
• Monoisotopic Mass: 244.00989166
• SMILES: CC(c1ccccc1Br)(OC)OC
• Canonical SMILES: COC(c1ccccc1Br)(OC)C
• InChI: InChI=1S/C10H13BrO2/c1-10(12-2,13-3)8-6-4-5-7-9(8)11/h4-7H,1-3H3
• InChIKey: UYNFQWFFNQBNCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(1,1-dimethoxyethyl)benzene
• IUPAC Traditional name: 1-bromo-2-(1,1-dimethoxyethyl)benzene
• Synonyms: 2′-Bromoacetophenone dimethyl ketal; 2′-溴乙酰苯二甲基缩酮

Database IDs

• CAS Number: 120254-80-0
• MDL Number: MFCD05154994
• PubChem SID: 162235494
• PubChem CID: 3340739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1447406
• LogD (pH = 7.4): 3.1447406
• Log P: 3.1447406
• Molar Refractivity: 56.0508 cm^3
• Polarizability: 21.861746 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91-93 °C/0.5 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 1.454 g/mL at 25 °C
• Refractive Index: n20/D 1.533

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C10H13BrO2

DETAILS

Sigma Aldrich - 697974

Packaging
5, 25 g in glass bottle