1-bromo-2-(diethoxymethyl)benzene

• ChemBase ID: 92095
• Molecular Formular: C11H15BrO2
• Molecular Mass: 259.1396
• Monoisotopic Mass: 258.02554172
• SMILES: O(C(c1c(cccc1)Br)OCC)CC
• Canonical SMILES: CCOC(c1ccccc1Br)OCC
• InChI: InChI=1S/C11H15BrO2/c1-3-13-11(14-4-2)9-7-5-6-8-10(9)12/h5-8,11H,3-4H2,1-2H3
• InChIKey: APDGYQVYBWGBSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(diethoxymethyl)benzene
• IUPAC Traditional name: 1-bromo-2-(diethoxymethyl)benzene
• Synonyms: 1-Bromo-2-(diethoxymethyl)benzene; 1-Bromo-2-(diethoxymethyl)benzene; 2-(Diethoxymethyl)bromobenzene; 2-Bromobenzaldehyde diethyl acetal; 2-Bromobenzaldehyde diethyl acetal; 2-Bromo-alpha,alpha-diethoxytoluene; 2-溴苯甲醛二乙缩醛

Database IDs

• CAS Number: 35822-58-3
• EC Number: 000-000-0
• MDL Number: MFCD01075696
• Beilstein Number: 5935613
• PubChem SID: 162078793; 24874182
• PubChem CID: 3482778

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6102936
• LogD (pH = 7.4): 3.6102936
• Log P: 3.6102936
• Molar Refractivity: 60.5262 cm^3
• Polarizability: 23.681576 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116 °C/0.7 mmHg(lit.); 116°C; 95°C/1mm
• Flash Point: 112 °C; 112.8°C; 113°C(235°F); 233.6 °F
• Density: 1.285; 1.285 g/mL at 25 °C(lit.)
• Refractive Index: 1.5150; n20/D 1.5156(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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+%; 98%
• Linear Formula: BrC6H4CH(OC2H5)2

DETAILS

Sigma Aldrich - 520942

Packaging
10 mL in glass bottle
50 mL in poly bottle