1-bromo-3-(diethoxymethyl)benzene

• ChemBase ID: 147351
• Molecular Formular: C11H15BrO2
• Molecular Mass: 259.1396
• Monoisotopic Mass: 258.02554172
• SMILES: CCOC(c1cccc(c1)Br)OCC
• Canonical SMILES: CCOC(c1cccc(c1)Br)OCC
• InChI: InChI=1S/C11H15BrO2/c1-3-13-11(14-4-2)9-6-5-7-10(12)8-9/h5-8,11H,3-4H2,1-2H3
• InChIKey: KDHRJLQXMOBXRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(diethoxymethyl)benzene
• IUPAC Traditional name: 1-bromo-3-(diethoxymethyl)benzene
• Synonyms: 3-Bromobenzaldehyde diethyl acetal; 1-Bromo-3-(diethoxymethyl)benzene; 3-Bromo-alpha,alpha-diethoxytoluene; 3-溴苯甲醛二乙缩醛; 3-溴苯甲醛 缩乙二醛

Database IDs

• CAS Number: 75148-49-1
• EC Number: 000-000-0
• MDL Number: MFCD01075697
• Beilstein Number: 6392356
• PubChem SID: 24872599; 162241540
• PubChem CID: 2733543

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: 23.680431 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88-91°C/0.8mm; 95 °C/0.5 mmHg(lit.)
• Flash Point: 104 °C; 104°C(219°F); 219.2 °F
• Density: 1.271; 1.271 g/mL at 25 °C(lit.)
• Refractive Index: 1.5140; n20/D 1.512(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 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, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: BrC6H4CH(OC2H5)2

DETAILS

Sigma Aldrich - 490776

Packaging
10 mL in glass bottle