1-bromonaphthalene-2-carbaldehyde

• ChemBase ID: 112588
• Molecular Formular: C11H7BrO
• Molecular Mass: 235.07668
• Monoisotopic Mass: 233.96802684
• SMILES: Brc1c2ccccc2ccc1C=O
• Canonical SMILES: O=Cc1ccc2c(c1Br)cccc2
• InChI: InChI=1S/C11H7BrO/c12-11-9(7-13)6-5-8-3-1-2-4-10(8)11/h1-7H
• InChIKey: CYGUXEZVBLMVRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromonaphthalene-2-carbaldehyde
• IUPAC Traditional name: 1-bromonaphthalene-2-carbaldehyde
• Synonyms: 1-BROMO-2-NAPHTHALDEHYDE; 1-Bromo-2-naphthaldehyde

Database IDs

• CAS Number: 3378-82-3
• EC Number: 222-180-1
• MDL Number: MFCD00046368
• Beilstein Number: 2613639
• PubChem SID: 162097350
• PubChem CID: 76909

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4439776
• LogD (pH = 7.4): 3.4439776
• Log P: 3.4439776
• Molar Refractivity: 56.715 cm^3
• Polarizability: 22.400354 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115°C

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

Product Information

• Purity: ≥96.0% (HPLC); 96.0-104.0% (T)
• Empirical Formula (Hill Notation): C11H7BrO

DETAILS

MP Biomedicals - 05224757

MP Biomedicals Rare Chemical collection