phenyl 3-hydroxynaphthalene-2-carboxylate

• ChemBase ID: 146784
• Molecular Formular: C17H12O3
• Molecular Mass: 264.27538
• Monoisotopic Mass: 264.07864424
• SMILES: c1ccc(cc1)OC(=O)c1cc2ccccc2cc1O
• Canonical SMILES: O=C(c1cc2ccccc2cc1O)Oc1ccccc1
• InChI: InChI=1S/C17H12O3/c18-16-11-13-7-5-4-6-12(13)10-15(16)17(19)20-14-8-2-1-3-9-14/h1-11,18H
• InChIKey: SRMZHGJLSDITLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl 3-hydroxynaphthalene-2-carboxylate
• IUPAC Traditional name: phenyl 3-hydroxynaphthalene-2-carboxylate
• Synonyms: Phenyl 3-hydroxy-2-naphthoate; 3-羟基-2-萘甲酸苯酯

Database IDs

• CAS Number: 7260-11-9
• EC Number: 230-681-1
• MDL Number: MFCD00004098
• PubChem SID: 162240976; 24848012
• PubChem CID: 81680

CALCULATED PROPERTIES

• Acid pKa: 9.435074
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9705424
• LogD (pH = 7.4): 4.9666376
• Log P: 4.9705925
• Molar Refractivity: 76.292 cm^3
• Polarizability: 30.622185 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-132 °C(lit.)
• Boiling Point: 257-261 °C/160 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Linear Formula: HOC10H6CO2C6H5

DETAILS

Sigma Aldrich - 131415

Packaging
25 g in glass bottle