6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 144991
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c1cc2c(cc1O)CCCC2=O
• Canonical SMILES: Oc1ccc2c(c1)CCCC2=O
• InChI: InChI=1S/C10H10O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h4-6,11H,1-3H2
• InChIKey: FNSQPQKPPGALFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 6-hydroxy-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 6-Hydroxy-1-tetralone; 6-Hydroxy-3,4-dihydro-1(2H)-naphthalenone; 6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-one; 6-Hydroxy-1-tetralone; 6-羟基-1-四氢萘酮; 6-羟基-3,4-二氢-1(2H)-萘酮; 6-羟基-1-四氢萘酮

Database IDs

• CAS Number: 3470-50-6
• MDL Number: MFCD00156670
• PubChem SID: 24871696; 162239201
• PubChem CID: 4679494

CALCULATED PROPERTIES

• Acid pKa: 7.7202096
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.974969
• LogD (pH = 7.4): 1.8091543
• Log P: 1.9775593
• Molar Refractivity: 46.3076 cm^3
• Polarizability: 17.61558 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-157 °C(lit.); 154-157°C
• Hydrophobicity(logP): 1.999

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C10H10O2

DETAILS

Sigma Aldrich - 480576

Packaging
5 g in glass bottle