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120-18-3 molecular structure
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naphthalene-2-sulfonic acid

ChemBase ID: 5878
Molecular Formular: C10H8O3S
Molecular Mass: 208.23372
Monoisotopic Mass: 208.01941512
SMILES and InChIs

SMILES:
S(=O)(=O)(O)c1cc2ccccc2cc1
Canonical SMILES:
OS(=O)(=O)c1ccc2c(c1)cccc2
InChI:
InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
InChIKey:
KVBGVZZKJNLNJU-UHFFFAOYSA-N

Cite this record

CBID:5878 http://www.chembase.cn/molecule-5878.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
naphthalene-2-sulfonic acid
IUPAC Traditional name
2-naphthalenesulfonic acid
Synonyms
Naphthalene-2-sulphonic acid
Naphthalene-2-sulfonic acid
2-NAPHTHALENESULFONIC ACID
2-Naphthalenesulfonic acid
naphthalene-2-sulfonic acid hydrate
β-NAPHTHALENESULFONIC ACID
Naphthalene-2-sulfonic acid
2-萘磺酸
CAS Number
120-18-3
76530-12-6
EC Number
204-375-3
MDL Number
MFCD00149271
MFCD00004089
PubChem SID
24855002
99444725
160969305
PubChem CID
8420

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Polarizability 22.397469 Å3 Polar Surface Area 54.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa -1.8054581  H Acceptors
H Donor LogD (pH = 5.5) -0.23276441 
LogD (pH = 7.4) -0.23276944  Log P 2.1436293 
Molar Refractivity 53.1307 cm3
Solubility (Water) 3.28e-01 g/l  Log P -0.38 
LOG S -2.8 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Storage Warning
Corrosive expand Show data source
Hygroscopic expand Show data source
RTECS
QK1225000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2583 expand Show data source
UN2585 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
34 expand Show data source
35 expand Show data source
R:34 expand Show data source
Safety Statements
20-26-36/37/39-45-60 expand Show data source
26-36/37/39-45 expand Show data source
S:26-27/28-36/37/39-46-64 expand Show data source
TSCA Listed
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
H314-H318-H303 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
RID/ADR
UN 2583 8/PG 2 expand Show data source
Gene Information
human ... EGFR(1956), LCK(3932) expand Show data source
Purity
70% expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C10H7SO3H expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Sigma Aldrich Sigma Aldrich
DrugBank - DB08254 external link
Drug information: experimental
Sigma Aldrich - 249548 external link
Packaging
5, 100 g in glass bottle
Physical properties
Contains up to 15% sulfuric acid

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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