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2746-19-2 molecular structure
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(1R,2R,6S,7S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

ChemBase ID: 146207
Molecular Formular: C9H8O3
Molecular Mass: 164.15802
Monoisotopic Mass: 164.04734412
SMILES and InChIs

SMILES:
C1[C@@H]2C=C[C@H]1[C@H]1[C@@H]2C(=O)OC1=O
Canonical SMILES:
O=C1OC(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1
InChI:
InChI=1S/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-7H,3H2/t4-,5+,6+,7-
InChIKey:
KNDQHSIWLOJIGP-RNGGSSJXSA-N

Cite this record

CBID:146207 http://www.chembase.cn/molecule-146207.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,6S,7S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
IUPAC Traditional name
(1R,2R,6S,7S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Synonyms
cis-5-Norbornene-exo-2,3-dicarboxylic anhydride
顺-5-降冰片烯-外型-2,3-二甲酸酐
CAS Number
2746-19-2
EC Number
220-384-5
MDL Number
MFCD00630580
PubChem SID
162240406
24879003
PubChem CID
637794

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
548006 external link Add to cart Please log in.
Data Source Data ID
PubChem 637794 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.550895  LogD (pH = 7.4) 0.550895 
Log P 0.550895  Molar Refractivity 40.691 cm3
Polarizability 15.774375 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
140-145 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
41-42/43 expand Show data source
Safety Statements
22-24-26-37/39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H317-H318-H334 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P342 + P311 expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C9H8O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 548006 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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