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35963-20-3 molecular structure
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[(1R,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonic acid

ChemBase ID: 130959
Molecular Formular: C10H16O4S
Molecular Mass: 232.29664
Monoisotopic Mass: 232.07692999
SMILES and InChIs

SMILES:
CC1([C@H]2CC[C@@]1(C(=O)C2)CS(=O)(=O)O)C
Canonical SMILES:
O=C1C[C@H]2C([C@@]1(CC2)CS(=O)(=O)O)(C)C
InChI:
InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7-,10-/m0/s1
InChIKey:
MIOPJNTWMNEORI-XVKPBYJWSA-N

Cite this record

CBID:130959 http://www.chembase.cn/molecule-130959.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1R,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonic acid
IUPAC Traditional name
(S)-camphorsulfonic acid
Synonyms
(-)-Camphor-10-sulfonic acid
(1R)-(-)-Camphor-10-sulfonic acid
(1R)-Camphor-10-sulfonic acid
(1R)-(-)-10-Camphorsulfonic acid
(-)-Camphor-10-sulfonic acid
(-)-CSA
(1R)-(-)-Camphor-10-sulfonic acid
(-)-樟脑-10-磺酸
(1R)-樟脑-10-磺酸
(1R)-(-)-10-樟脑磺酸
(1R)-(-)-樟脑-10-磺酸
(-)-樟脑-10-磺酸
(1R)-(-)-樟脑-10-磺酸
CAS Number
35963-20-3
EC Number
252-817-9
MDL Number
MFCD00150753
MFCD00064158
Beilstein Number
2809676
PubChem SID
24857020
162225237
PubChem CID
5771688

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5771688 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.8099843  H Acceptors
H Donor LogD (pH = 5.5) -1.3937413 
LogD (pH = 7.4) -1.393791  Log P 0.9826071 
Molar Refractivity 54.6607 cm3 Polarizability 22.475769 Å3
Polar Surface Area 71.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
198 °C (dec.)(lit.) expand Show data source
ca 200°C expand Show data source
Optical Rotation
[α]20/D -21.5±1°, c = 10% in H2O expand Show data source
[α]20/D -21°, c = 2 in H2O expand Show data source
-21 (c=10 in water) expand Show data source
Storage Warning
Hygroscopic expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
UN3261 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
Safety Statements
26-36/37/39-45 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 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
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 3261 8/PG 2 expand Show data source
Purity
≥98.0% (T) expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C10H16O4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 282146 external link
Packaging
25, 100 g in glass bottle
Sigma Aldrich - 21365 external link
Caution
may contain some dark particles

REFERENCES

REFERENCES

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PATENTS

PATENTS

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