(4-methoxynaphthalen-1-yl)methanol

• ChemBase ID: 142682
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: COc1ccc(c2c1cccc2)CO
• Canonical SMILES: OCc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C12H12O2/c1-14-12-7-6-9(8-13)10-4-2-3-5-11(10)12/h2-7,13H,8H2,1H3
• InChIKey: VBXSDYNXURBEQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxynaphthalen-1-yl)methanol
• IUPAC Traditional name: (4-methoxynaphthalen-1-yl)methanol
• Synonyms: 1-(Hydroxymethyl)-4-methoxynaphthalene; 4-Methoxy-1-naphthalenemethanol; (4-methoxynaphthalen-1-yl)methanol; 1-(羟甲基)-4-甲氧基萘; 4-甲氧基-1-萘甲醇

Database IDs

• CAS Number: 16820-54-5
• MDL Number: MFCD04089264
• PubChem SID: 162236908
• PubChem CID: 900419

CALCULATED PROPERTIES

• Acid pKa: 15.16654
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0377016
• LogD (pH = 7.4): 2.0377016
• Log P: 2.0377016
• Molar Refractivity: 55.7873 cm^3
• Polarizability: 22.856382 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-81 °C
• Hydrophobicity(logP): 2.197

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C12H12O2

DETAILS

Sigma Aldrich - 699349

Packaging
1, 10 g in glass bottle