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MFCD06200254 molecular structure
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(2H7)naphthalene-2-sulfonic acid hydrate

ChemBase ID: 150365
Molecular Formular: C10H10O4S
Molecular Mass: 226.249
Monoisotopic Mass: 226.0299798
SMILES and InChIs

SMILES:
c1ccc2cc(ccc2c1)S(=O)(=O)O.O
Canonical SMILES:
OS(=O)(=O)c1ccc2c(c1)cccc2.O
InChI:
InChI=1S/C10H8O3S.H2O/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;/h1-7H,(H,11,12,13);1H2
InChIKey:
HKGOFWIZZIYCOS-UHFFFAOYSA-N

Cite this record

CBID:150365 http://www.chembase.cn/molecule-150365.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H7)naphthalene-2-sulfonic acid hydrate
IUPAC Traditional name
(2H7)naphthalene-2-sulfonic acid hydrate
Synonyms
2-Naphthalene-d7-sulfonic acid hydrate
2-萘-d7-磺酸 水合物
MDL Number
MFCD06200254
PubChem SID
24872368
162244526
PubChem CID
16213382

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
491446 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213382 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
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 Polarizability 22.433132 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
117-121 °C(lit.) expand Show data source
Mass Shift
M+7 expand Show data source
European Hazard Symbols
Oxidising Oxidising (O) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2583 expand Show data source
MSDS Link
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
Risk Statements
49-8-23/24/25-34-43 expand Show data source
Safety Statements
53-22-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H314-H331-H334 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338-P310 expand Show data source
RID/ADR
UN 2583 8/PG 2 expand Show data source
Purity
95% (CP) expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 215.14 by atom % calculation expand Show data source
Linear Formula
C10D7SO3H · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 491446 external link
Packaging
1 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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