1-bromo-2-(methoxymethyl)benzene

• ChemBase ID: 75466
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: Brc1c(cccc1)COC
• Canonical SMILES: COCc1ccccc1Br
• InChI: InChI=1S/C8H9BrO/c1-10-6-7-4-2-3-5-8(7)9/h2-5H,6H2,1H3
• InChIKey: QFAZLCRHLRJNAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(methoxymethyl)benzene
• IUPAC Traditional name: 1-bromo-2-(methoxymethyl)benzene
• Synonyms: 1-Bromo-2-(methoxymethyl)benzene 97%

Database IDs

• CAS Number: 52711-30-5
• MDL Number: MFCD03790887
• PubChem SID: 162040384
• PubChem CID: 12927162

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: 17.475037 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-80°C/0.5mm

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive