1-bromo-2-methoxynaphthalene

• ChemBase ID: 156252
• Molecular Formular: C11H9BrO
• Molecular Mass: 237.09256
• Monoisotopic Mass: 235.98367691
• SMILES: COc1ccc2ccccc2c1Br
• Canonical SMILES: COc1ccc2c(c1Br)cccc2
• InChI: InChI=1S/C11H9BrO/c1-13-10-7-6-8-4-2-3-5-9(8)11(10)12/h2-7H,1H3
• InChIKey: XNIGURFWNPLWJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-methoxynaphthalene
• IUPAC Traditional name: 1-bromo-2-methoxynaphthalene
• Synonyms: 1-Bromo-2-methoxynaphthalene; 1-Bromo-2-methoxynaphthalene; 1-溴-2-甲氧基萘

Database IDs

• CAS Number: 3401-47-6
• EC Number: 222-272-1
• MDL Number: MFCD00055374
• Beilstein Number: 2045600
• PubChem SID: 24846326; 162250390
• PubChem CID: 72860

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.573804
• LogD (pH = 7.4): 3.573804
• Log P: 3.573804
• Molar Refractivity: 56.5942 cm^3
• Polarizability: 23.018831 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-80°C; 80-83 °C

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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90% (HPLC); 97%
• Grade: technical
• Empirical Formula (Hill Notation): C11H9BrO