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206860-46-0 molecular structure
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[(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonic acid hydrate

ChemBase ID: 146267
Molecular Formular: C10H17BrO5S
Molecular Mass: 329.20798
Monoisotopic Mass: 327.99800664
SMILES and InChIs

SMILES:
CC1([C@@H]2CC[C@]1(C(=O)[C@H]2Br)CS(=O)(=O)O)C.O
Canonical SMILES:
Br[C@H]1[C@H]2CC[C@@](C1=O)(C2(C)C)CS(=O)(=O)O.O
InChI:
InChI=1S/C10H15BrO4S.H2O/c1-9(2)6-3-4-10(9,5-16(13,14)15)8(12)7(6)11;/h6-7H,3-5H2,1-2H3,(H,13,14,15);1H2/t6-,7+,10-;/m1./s1
InChIKey:
RQZLIPHNDCFLPR-OFVIFIGMSA-N

Cite this record

CBID:146267 http://www.chembase.cn/molecule-146267.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonic acid hydrate
IUPAC Traditional name
[(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonic acid hydrate
Synonyms
(1S)-(+)-3-Bromocamphor-10-sulfonic acid hydrate
(1S)-(+)-3-溴樟脑-10-磺酸 水合物
CAS Number
206860-46-0
MDL Number
MFCD00167452
PubChem SID
24863282
162240466
PubChem CID
71306285

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
374121 external link Add to cart Please log in.
Data Source Data ID
PubChem 71306285 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.1768514  H Acceptors
H Donor LogD (pH = 5.5) -0.64679503 
LogD (pH = 7.4) -0.64681643  Log P 1.7295821 
Molar Refractivity 62.1104 cm3 Polarizability 25.38173 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
117-121 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +94°, c = 1 in H2O 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
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
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C10H15BrO4S · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 374121 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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