2-methoxynaphthalene-1-carbaldehyde

• ChemBase ID: 147751
• Molecular Formular: C12H10O2
• Molecular Mass: 186.2066
• Monoisotopic Mass: 186.06807956
• SMILES: COc1ccc2ccccc2c1C=O
• Canonical SMILES: O=Cc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C12H10O2/c1-14-12-7-6-9-4-2-3-5-10(9)11(12)8-13/h2-8H,1H3
• InChIKey: YIQGLTKAOHRZOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxynaphthalene-1-carbaldehyde
• IUPAC Traditional name: 2-methoxynaphthalene-1-carbaldehyde
• Synonyms: 2-Methoxy-1-naphthaldehyde; 2-Methoxy-1-naphthaldehyde; 2-甲氧基-1-萘醛; 2-甲氧基-1-萘亚甲基醛

Database IDs

• CAS Number: 5392-12-1
• EC Number: 226-392-5
• MDL Number: MFCD00004004
• Beilstein Number: 1868308
• PubChem SID: 162241934; 24849118
• PubChem CID: 79352

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: 22.29072 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-85°C; 82-85 °C(lit.)
• Boiling Point: 204-206°C/18mm; 205 °C/18 mmHg(lit.)

Safety Information

• Storage Warning: Air Sensitive
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 99%
• Linear Formula: CH3OC10H6CHO

DETAILS

Sigma Aldrich - 151343

Packaging
25 g in poly bottle