4-methoxynaphthalene-1-carbaldehyde

• ChemBase ID: 124548
• Molecular Formular: C12H10O2
• Molecular Mass: 186.2066
• Monoisotopic Mass: 186.06807956
• SMILES: c12c(c(ccc1C=O)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)C=O
• InChI: InChI=1S/C12H10O2/c1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12/h2-8H,1H3
• InChIKey: MVXMNHYVCLMLDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxynaphthalene-1-carbaldehyde
• IUPAC Traditional name: 4-methoxynaphthalene-1-carbaldehyde
• Synonyms: 4-Methoxy-1-naphthaldehyde; 4-methoxy-1-naphthaldehyde; 4-甲氧基-1-萘醛; 4-甲氧基-1-萘甲醛

Database IDs

• CAS Number: 15971-29-6
• EC Number: 240-109-2
• MDL Number: MFCD00004006
• Beilstein Number: 2046436
• PubChem SID: 24846600; 162218901
• PubChem CID: 85217

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: 22.292635 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-36°C; 35-36 °C(lit.)
• Boiling Point: 154-156°C/1mm; 212 °C/40 mmHg(lit.)
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Refractive Index: 1.6640

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: 97%; 99%
• Linear Formula: CH3OC10H6CHO

DETAILS

Sigma Aldrich - 103241

Packaging
1, 10 g in glass bottle