[8-(hydroxymethyl)naphthalen-1-yl]methanol

• ChemBase ID: 148426
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: c1cc2cccc(c2c(c1)CO)CO
• Canonical SMILES: OCc1cccc2c1c(CO)ccc2
• InChI: InChI=1S/C12H12O2/c13-7-10-5-1-3-9-4-2-6-11(8-14)12(9)10/h1-6,13-14H,7-8H2
• InChIKey: DINZUYYYXDLSJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [8-(hydroxymethyl)naphthalen-1-yl]methanol
• IUPAC Traditional name: [8-(hydroxymethyl)naphthalen-1-yl]methanol
• Synonyms: 1,8-Naphthalenedimethanol; 1,8-萘二甲醇

Database IDs

• CAS Number: 2026-08-6
• MDL Number: MFCD00183549
• PubChem SID: 162242602; 24872964
• PubChem CID: 74846

CALCULATED PROPERTIES

• Acid pKa: 14.826951
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.428023
• LogD (pH = 7.4): 1.428023
• Log P: 1.428023
• Molar Refractivity: 56.14 cm^3
• Polarizability: 22.788671 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-156 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Linear Formula: C10H6(CH2OH)2

DETAILS

Sigma Aldrich - 495298

Packaging
1 g in glass bottle