naphthalene-1,4-diol

• ChemBase ID: 86192
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: Oc1ccc(c2ccccc12)O
• Canonical SMILES: Oc1ccc(c2c1cccc2)O
• InChI: InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H
• InChIKey: PCILLCXFKWDRMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-1,4-diol
• IUPAC Traditional name: 1,4-dihydroxynaphthalene
• Synonyms: 1,4-Naphthalenediol; p-Naphthohydroquinone (α); 1,4-Dihydroxynaphthalene; Naphthalene-1,4-diol; 1,4-DIHYDROXYNAPHTHALENE; 1,4-二氧萘酚; 对-萘并氢醌 (α); 1,4-二羟基萘

Database IDs

• CAS Number: 571-60-8
• EC Number: 209-336-4
• MDL Number: MFCD00003977
• Beilstein Number: 1307689
• PubChem SID: 24886083; 162073308
• PubChem CID: 11305

CALCULATED PROPERTIES

• Acid pKa: 9.301776
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3555238
• LogD (pH = 7.4): 2.3502107
• Log P: 2.355592
• Molar Refractivity: 46.47 cm^3
• Polarizability: 19.078365 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-192 °C (dec.)

Safety Information

• RTECS: QJ4730000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90% (HPLC); 95%; 95+%; 97%
• Grade: technical
• Empirical Formula (Hill Notation): C10H8O2

DETAILS

MP Biomedicals - 05205024

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 70430

Packaging
10, 50 g in glass bottle