methyl 2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylate

• ChemBase ID: 118899
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c1(c2c(ccc1O)CCCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(O)ccc2c1CCCC2
• InChI: InChI=1S/C12H14O3/c1-15-12(14)11-9-5-3-2-4-8(9)6-7-10(11)13/h6-7,13H,2-5H2,1H3
• InChIKey: FGZPUQMMDVJQQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylate
• IUPAC Traditional name: methyl 2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylate
• Synonyms: methyl 2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylate; Methyl 2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxylate; 2-羟基-5,6,7,8-四氢化萘-1-羧酸甲酯

Database IDs

• CAS Number: 59604-96-5
• MDL Number: MFCD09258894
• PubChem SID: 162103159
• PubChem CID: 11600901

CALCULATED PROPERTIES

• Acid pKa: 10.13376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7754016
• LogD (pH = 7.4): 3.7746165
• Log P: 3.7754116
• Molar Refractivity: 57.5464 cm^3
• Polarizability: 21.841843 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-43°C
• Partition Coefficient: 2.585

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%