3-hydroxy-N-phenylnaphthalene-2-carboxamide

• ChemBase ID: 104394
• Molecular Formular: C17H13NO2
• Molecular Mass: 263.29062
• Monoisotopic Mass: 263.09462866
• SMILES: Oc1c(cc2ccccc2c1)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1cc2ccccc2cc1O)Nc1ccccc1
• InChI: InChI=1S/C17H13NO2/c19-16-11-13-7-5-4-6-12(13)10-15(16)17(20)18-14-8-2-1-3-9-14/h1-11,19H,(H,18,20)
• InChIKey: JFGQHAHJWJBOPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N-phenylnaphthalene-2-carboxamide
• IUPAC Traditional name: naphthol AS
• Synonyms: Naphthol AS; C.I. 37505; 3-Hydroxy-2-naphthoic acid anilide; NAPHTHOL AS; 3-hydroxy-n-phenyl-2-Naphthalenecarboxamide; 3-hydroxy-N-phenylnaphthalene-2-carboxamide

Database IDs

• CAS Number: 92-77-3
• EC Number: 202-188-1
• MDL Number: MFCD00004096
• Beilstein Number: 1842678
• PubChem SID: 162091879; 24853271
• PubChem CID: 66719
• Color Index Number: 37505

CALCULATED PROPERTIES

• Acid pKa: 7.6991134
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.748326
• LogD (pH = 7.4): 3.575999
• Log P: 3.7510421
• Molar Refractivity: 80.0226 cm^3
• Polarizability: 31.097166 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C; 246-248 °C(lit.); 246-250 °C
• Absorption Wavelength: λmax 394 nm
• Hydrophobicity(logP): 4.446

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: QJ1897400
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 1
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 43-51/53
• Safety Statements: 36/37-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥97.0% (HPLC); 95%; 98%; 99%
• Grade: purum
• Ignition Residue: ≤4%
• Empirical Formula (Hill Notation): C17H13NO2

DETAILS

MP Biomedicals - 02155775

(C.I. 37505; 3-Hydroxy-2-naphthoic acid anilide) Yellow-tan crystals.