(1R)-1-(naphthalen-1-yl)ethan-1-ol

• ChemBase ID: 150540
• Molecular Formular: C12H12O
• Molecular Mass: 172.22308
• Monoisotopic Mass: 172.088815
• SMILES: C[C@H](c1cccc2c1cccc2)O
• Canonical SMILES: C[C@H](c1cccc2c1cccc2)O
• InChI: InChI=1S/C12H12O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-9,13H,1H3/t9-/m1/s1
• InChIKey: CDRQOYRPWJULJN-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-(naphthalen-1-yl)ethan-1-ol
• IUPAC Traditional name: (1R)-1-(naphthalen-1-yl)ethanol
• Synonyms: (R)-(+)-1-(1-Naphthyl)ethanol; (R)-(+)-α-Methyl-1-naphthalenemethanol; (r)-(+)-1-(1-naphthyl)ethanol; (R)-(+)-1-(1-萘基)乙醇; (R)-(+)-α-甲基-1-萘甲醇

Database IDs

• CAS Number: 42177-25-3
• MDL Number: MFCD00077830
• Beilstein Number: 2208026
• PubChem SID: 162244701; 24863026
• PubChem CID: 6976567

CALCULATED PROPERTIES

• Acid pKa: 14.899234
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6119478
• LogD (pH = 7.4): 2.6119478
• Log P: 2.6119478
• Molar Refractivity: 53.7429 cm^3
• Polarizability: 22.248968 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-49 °C(lit.)
• Optical Rotation: [α]20/D +78°, c = 1 in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... UGT2B17(7367), UGT2B7(7364)

Product Information

• Purity: 97%; 99%
• Linear Formula: C10H7CH(CH3)OH

DETAILS

Sigma Aldrich - 372315

Packaging
1 g in glass bottle