naphthalen-1-ylmethanol

• ChemBase ID: 140196
• Molecular Formular: C11H10O
• Molecular Mass: 158.1965
• Monoisotopic Mass: 158.07316494
• SMILES: c1ccc2c(c1)cccc2CO
• Canonical SMILES: OCc1cccc2c1cccc2
• InChI: InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2
• InChIKey: PBLNHHSDYFYZNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-1-ylmethanol; (naphthalen-1-yl)methanol
• IUPAC Traditional name: 1-naphthalenemethanol
• Synonyms: Naphthalen-1-ylmethanol; 1-Naphthalenemethanol; 1-Naphthalenemethanol; 1-(Hydroxymethyl)naphthalene; 1-Naphthylmethanol; 1-萘甲醇

Database IDs

• CAS Number: 4780-79-4
• EC Number: 225-324-1
• MDL Number: MFCD00004044
• Beilstein Number: 2042532
• PubChem SID: 162234440; 24851106
• PubChem CID: 20908

CALCULATED PROPERTIES

• Acid pKa: 15.140903
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1953728
• LogD (pH = 7.4): 2.1953728
• Log P: 2.1953728
• Molar Refractivity: 49.3241 cm^3
• Polarizability: 20.403397 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-63°C; 61-63 °C(lit.)
• Boiling Point: 301 °C/715 mmHg(lit.); 301°C/715mm

Safety Information

• RTECS: QJ8880000
• German water hazard class: 2
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%; 98+%
• Linear Formula: C10H7CH2OH

DETAILS

Sigma Aldrich - 184284

Packaging
10, 50 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 184284.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.