1-bromo-2,3-dimethoxynaphthalene

• ChemBase ID: 142350
• Molecular Formular: C12H11BrO2
• Molecular Mass: 267.11854
• Monoisotopic Mass: 265.99424159
• SMILES: COc1cc2ccccc2c(c1OC)Br
• Canonical SMILES: COc1cc2ccccc2c(c1OC)Br
• InChI: InChI=1S/C12H11BrO2/c1-14-10-7-8-5-3-4-6-9(8)11(13)12(10)15-2/h3-7H,1-2H3
• InChIKey: XZZRGEPWNYCNGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,3-dimethoxynaphthalene
• IUPAC Traditional name: 1-bromo-2,3-dimethoxynaphthalene
• Synonyms: 1-Bromo-2,3-dimethoxynaphthalene; 1-溴-2,3-二甲氧基萘

Database IDs

• CAS Number: 222555-02-4
• MDL Number: MFCD06798114
• PubChem SID: 24883511; 162236580
• PubChem CID: 16217848

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4161327
• LogD (pH = 7.4): 3.4161327
• Log P: 3.4161327
• Molar Refractivity: 63.0574 cm^3
• Polarizability: 25.560892 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 41-50/53
• Safety Statements: 26-39-60-61
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H11BrO2

DETAILS

Sigma Aldrich - 647144

Packaging
1, 10 g in glass bottle