4,7-dimethoxynaphthalene-1-carbaldehyde

• ChemBase ID: 139644
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: COc1ccc2c(ccc(c2c1)C=O)OC
• Canonical SMILES: COc1ccc2c(c1)c(C=O)ccc2OC
• InChI: InChI=1S/C13H12O3/c1-15-10-4-5-11-12(7-10)9(8-14)3-6-13(11)16-2/h3-8H,1-2H3
• InChIKey: FFAODEUKHYBIKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethoxynaphthalene-1-carbaldehyde
• IUPAC Traditional name: 4,7-dimethoxynaphthalene-1-carbaldehyde
• Synonyms: 4,7-Dimethoxy-1-naphthaldehyde; 4,7-二甲氧基-1-萘醛

Database IDs

• CAS Number: 90381-44-5
• MDL Number: MFCD05865183
• PubChem SID: 162233892; 24882440
• PubChem CID: 16217648

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3598824
• LogD (pH = 7.4): 2.3598824
• Log P: 2.3598824
• Molar Refractivity: 62.0186 cm^3
• Polarizability: 24.775942 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-83 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-43
• Safety Statements: 37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H12O3

DETAILS

Sigma Aldrich - 631744

Packaging
1 g in glass bottle