1-bromo-4-(methoxymethyl)benzene

• ChemBase ID: 141126
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: COCc1ccc(cc1)Br
• Canonical SMILES: COCc1ccc(cc1)Br
• InChI: InChI=1S/C8H9BrO/c1-10-6-7-2-4-8(9)5-3-7/h2-5H,6H2,1H3
• InChIKey: JIMMXGXOJQXOQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(methoxymethyl)benzene
• IUPAC Traditional name: 1-bromo-4-(methoxymethyl)benzene
• Synonyms: 1-Bromo-4-(methoxymethyl)benzene; 4-Brombenzyl-methylether; 4-Bromobenzyl methyl ether; 4-溴苄基甲醚

Database IDs

• CAS Number: 1515-88-4
• MDL Number: MFCD09265134
• PubChem SID: 24885563; 162235361
• PubChem CID: 12662296

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6177752
• LogD (pH = 7.4): 2.6177752
• Log P: 2.6177752
• Molar Refractivity: 45.2479 cm^3
• Polarizability: 17.474125 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -15 °C(lit.)
• Boiling Point: 110-112 °C/8 mmHg(lit.)
• Flash Point: 106 °C; 222.8 °F
• Density: 1.406 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5470(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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%
• Linear Formula: BrC6H4CH2OCH3

DETAILS

Sigma Aldrich - 680419

Packaging
1, 10 g in glass bottle