5,6,7,8-tetrahydronaphthalen-2-ol

• ChemBase ID: 70048
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: c1c(ccc2CCCCc12)O
• Canonical SMILES: Oc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7,11H,1-4H2
• InChIKey: UMKXSOXZAXIOPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydronaphthalen-2-ol
• IUPAC Traditional name: tetralol
• Synonyms: 5,6,7,8-Tetrahydro-2-naphthol; 5,6,7,8-tetrahydronaphthalen-2-ol; 5,6,7,8-Tetrahydro-2-naphthol; 5,6,7,8-四氢-2-萘酚

Database IDs

• CAS Number: 1125-78-6
• EC Number: 214-410-4
• MDL Number: MFCD00001738
• PubChem SID: 162035773; 24850868
• PubChem CID: 14305

CALCULATED PROPERTIES

• Acid pKa: 10.390475
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1219292
• LogD (pH = 7.4): 3.1214933
• Log P: 3.1219347
• Molar Refractivity: 45.5211 cm^3
• Polarizability: 17.422318 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-61 °C(lit.)
• Boiling Point: 275-276 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• Storage Warning: IRRITANT
• RTECS: QL5300000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• 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: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H12O

DETAILS

Sigma Aldrich - 180459

Packaging
10 g in glass bottle