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87-02-5 molecular structure
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7-amino-4-hydroxynaphthalene-2-sulfonic acid

ChemBase ID: 130956
Molecular Formular: C10H9NO4S
Molecular Mass: 239.24776
Monoisotopic Mass: 239.02522877
SMILES and InChIs

SMILES:
c1cc2c(cc1N)cc(cc2O)S(=O)(=O)O
Canonical SMILES:
Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O
InChI:
InChI=1S/C10H9NO4S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)
InChIKey:
KYARBIJYVGJZLB-UHFFFAOYSA-N

Cite this record

CBID:130956 http://www.chembase.cn/molecule-130956.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-amino-4-hydroxynaphthalene-2-sulfonic acid
IUPAC Traditional name
7-amino-4-hydroxynaphthalene-2-sulfonic acid
Synonyms
7-Amino-4-hydroxy-2-naphthalenesulfonic acid
6-Amino-1-naphthol-3-sulfonic acid
I-Acid
6-氨基-1-萘酚-3-磺酸
I 酸
7-氨基-4-羟基-2-萘磺酸
CAS Number
87-02-5
EC Number
201-718-9
MDL Number
MFCD00003970
Beilstein Number
2217192
PubChem SID
162225234
24846222
PubChem CID
6868

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6868 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.0446155  H Acceptors
H Donor LogD (pH = 5.5) -0.86451143 
LogD (pH = 7.4) -1.3668623  Log P 0.7885375 
Molar Refractivity 59.812 cm3 Polarizability 24.16274 Å3
Polar Surface Area 100.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
yellow expand Show data source
RTECS
QK1295500 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2585 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-27-36/37/39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2585 8/PG 3 expand Show data source
Purity
≥90% (T) expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C10H9NO4S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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