6-methoxynaphthalene-2-carbaldehyde

• ChemBase ID: 30499
• Molecular Formular: C12H10O2
• Molecular Mass: 186.2066
• Monoisotopic Mass: 186.06807956
• SMILES: c12c(cc(cc2)OC)ccc(c1)C=O
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C=O
• InChI: InChI=1S/C12H10O2/c1-14-12-5-4-10-6-9(8-13)2-3-11(10)7-12/h2-8H,1H3
• InChIKey: VZBLASFLFFMMCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxynaphthalene-2-carbaldehyde
• IUPAC Traditional name: 6-methoxynaphthalene-2-carbaldehyde
• Synonyms: 6-Methoxy-2-naphthaldehyde; 6-Methoxy-2-naphthaldehyde; 6-Methoxy-naphthalene-2-carbaldehyde; 6-methoxynaphthalene-2-carbaldehyde; 6-甲氧基-2-萘醛; 6-甲氧基-2-萘甲醛

Database IDs

• CAS Number: 3453-33-6
• EC Number: 222-377-2
• MDL Number: MFCD00081152
• Beilstein Number: 1945989
• PubChem SID: 24877938; 160993806
• PubChem CID: 76991

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5175536
• LogD (pH = 7.4): 2.5175536
• Log P: 2.5175536
• Molar Refractivity: 55.5554 cm^3
• Polarizability: 22.286333 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-82°C; 81 - 84°C; 81-84 °C(lit.)
• Hydrophobicity(logP): 2.862

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false; 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: 95%; 97%; 98%; 99%
• Linear Formula: CH3OC10H6CHO

DETAILS

Sigma Aldrich - 533084

Packaging
5 g in glass bottle