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21286-54-4 molecular structure
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[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonyl chloride

ChemBase ID: 149950
Molecular Formular: C10H15ClO3S
Molecular Mass: 250.7423
Monoisotopic Mass: 250.04304302
SMILES and InChIs

SMILES:
CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)Cl)C
Canonical SMILES:
O=C1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)Cl)(C)C
InChI:
InChI=1S/C10H15ClO3S/c1-9(2)7-3-4-10(9,8(12)5-7)6-15(11,13)14/h7H,3-6H2,1-2H3/t7-,10-/m1/s1
InChIKey:
BGABKEVTHIJBIW-GMSGAONNSA-N

Cite this record

CBID:149950 http://www.chembase.cn/molecule-149950.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonyl chloride
IUPAC Traditional name
[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonyl chloride
Synonyms
(+)-Camphor-10-sulfonic acid chloride
(1S)-(+)-Camphor-10-sulfonyl chloride
(+)-Camphor-10-sulfonyl chloride
(1S)-Camphor-10-sulfonic acid chloride
(1S)-(+)-10-Camphorsulfonyl chloride
(+)-10-樟脑磺酸氯
(1S)-(+)-樟脑-10-磺酰氯
(+)-樟脑-10-磺酰氯
(1S)-樟脑-10-磺酰氯
(1S)-(+)-10-樟脑磺酰氯
CAS Number
21286-54-4
EC Number
244-314-8
MDL Number
MFCD00064156
Beilstein Number
3205974
PubChem SID
24853136
162244112
24852805
PubChem CID
88856

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 88856 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.964539  H Acceptors
H Donor LogD (pH = 5.5) 1.7480035 
LogD (pH = 7.4) 1.7480035  Log P 1.7480035 
Molar Refractivity 58.2324 cm3 Polarizability 23.925394 Å3
Polar Surface Area 51.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
65-67 °C(lit.) expand Show data source
67-68 °C expand Show data source
Optical Rotation
[α]20/D +32±1°, c = 1% in chloroform expand Show data source
[α]22/D +33°, c = 1 in chloroform expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 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
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 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 3261 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99.0% expand Show data source
≥99.0% (AT) expand Show data source
97% expand Show data source
Grade
for chiral derivatization expand Show data source
Empirical Formula (Hill Notation)
C10H15ClO3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 219576 external link
Packaging
5, 25, 100 g in glass bottle
Application
Chiral resolving agent.1 Used in the synthesis of nonpeptide oxytocin antagonists.2
Sigma Aldrich - 21380 external link
Other Notes
Reagent used for the resolution of various types of compounds. Determination of enantiomeric purity of amines by derivatization and HPLC 1; Determination of enantiomeric purity of alcohols and amines by derivatization and H-NMR2,3; Reagent used for the simultaneous resolution and activation of alcohols 4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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