2-bromonaphthalene

• ChemBase ID: 68851
• Molecular Formular: C10H7Br
• Molecular Mass: 207.06658
• Monoisotopic Mass: 205.97311222
• SMILES: c1c(ccc2ccccc12)Br
• Canonical SMILES: Brc1ccc2c(c1)cccc2
• InChI: InChI=1S/C10H7Br/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
• InChIKey: APSMUYYLXZULMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromonaphthalene
• IUPAC Traditional name: 2-bromonaphthalene
• Synonyms: 2-Bromonaphthalene; 2-Bromonaphthalene; 2-Bromonaphthalene 98%; β-BROMONAPHTHALENE; 2-溴萘

Database IDs

• CAS Number: 580-13-2
• EC Number: 209-452-5
• MDL Number: MFCD00004051
• Beilstein Number: 1858110
• Merck Index: 141426
• PubChem SID: 24850588; 24851065; 162034581
• PubChem CID: 11372

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.731475
• LogD (pH = 7.4): 3.731475
• Log P: 3.731475
• Molar Refractivity: 50.131 cm^3
• Polarizability: 20.475006 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-55 °C(lit.); 52-55°C; 53-57°C; 54-56 °C
• Boiling Point: 281-282 °C(lit.); 281-282°C; 281-282°C
• Flash Point: 112°C(233°F); 113 °C; 235.4 °F
• Density: 1.605

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26-36; 26-36-60
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H319; H302-H319
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... CYP2A6(1548)mouse ... Cyp2a5(13087)

Product Information

• Purity: ≥97.0% (GC); 95+%; 97%; 98%; 98+%
• Grade: purum
• Impurities: ≤3% 1-bromonaphthalene
• Empirical Formula (Hill Notation): C10H7Br

DETAILS

MP Biomedicals - 05215716

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 183644

Packaging
5, 25 g in glass bottle

REFERENCES

• The Grignard reagent has been reacted with N-benzylproline methyl ester in the synthesis of oxazaborolidines (compare (S)-2-Methyl-CBS-oxazaborolidine monohydrate, L09219) for use as chiral auxiliaries: J. Org. Chem., 56, 442 (1991).