1-bromo-4-(dimethoxymethyl)benzene

• ChemBase ID: 148878
• Molecular Formular: C9H11BrO2
• Molecular Mass: 231.08644
• Monoisotopic Mass: 229.99424159
• SMILES: COC(c1ccc(cc1)Br)OC
• Canonical SMILES: COC(c1ccc(cc1)Br)OC
• InChI: InChI=1S/C9H11BrO2/c1-11-9(12-2)7-3-5-8(10)6-4-7/h3-6,9H,1-2H3
• InChIKey: TWFNGPDYMFEHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(dimethoxymethyl)benzene
• IUPAC Traditional name: 1-bromo-4-(dimethoxymethyl)benzene
• Synonyms: 4-Bromobenzaldehyde dimethyl acetal; 4-BROMOBENZALDEHYDE DIMETHYL ACETAL; 4-Bromobenzaldehyde dimethylacetal; 4-溴苯甲醛二甲缩醛

Database IDs

• CAS Number: 24856-58-4
• MDL Number: MFCD01320499
• PubChem SID: 162243050; 24872774
• PubChem CID: 688342

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8966777
• LogD (pH = 7.4): 2.8966777
• Log P: 2.8966777
• Molar Refractivity: 51.029 cm^3
• Polarizability: 20.045362 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 254 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.383 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.532(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%; 98%
• Linear Formula: BrC6H4CH(OCH3)2

DETAILS

Sigma Aldrich - 492744

Packaging
10 mL in glass bottle