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92-77-3 molecular structure
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3-hydroxy-N-phenylnaphthalene-2-carboxamide

ChemBase ID: 104394
Molecular Formular: C17H13NO2
Molecular Mass: 263.29062
Monoisotopic Mass: 263.09462866
SMILES and InChIs

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

Cite this record

CBID:104394 http://www.chembase.cn/molecule-104394.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
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

CALCULATED PROPERTIES

JChem
Acid pKa 7.6991134  H Acceptors
H Donor LogD (pH = 5.5) 3.748326 
LogD (pH = 7.4) 3.575999  Log P 3.7510421 
Molar Refractivity 80.0226 cm3 Polarizability 31.097166 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
241 - 243°C expand Show data source
246-248 °C(lit.) expand Show data source
246-250 °C expand Show data source
Absorption Wavelength
λmax 394 nm expand Show data source
Hydrophobicity(logP)
4.446 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
QJ1897400 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
43-51/53 expand Show data source
Safety Statements
36/37-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
95% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Ignition Residue
≤4% expand Show data source
Empirical Formula (Hill Notation)
C17H13NO2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02155775 external link
(C.I. 37505; 3-Hydroxy-2-naphthoic acid anilide) Yellow-tan crystals.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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