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699-95-6 molecular structure
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[(1R,3S,4S)-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-yl]methanol

ChemBase ID: 298439
Molecular Formular: C9H14O2
Molecular Mass: 154.20626
Monoisotopic Mass: 154.09937969
SMILES and InChIs

SMILES:
C1[C@H]2C=C[C@@H]1C([C@H]2CO)CO
Canonical SMILES:
OCC1[C@H]2C=C[C@@H]([C@@H]1CO)C2
InChI:
InChI=1S/C9H14O2/c10-4-8-6-1-2-7(3-6)9(8)5-11/h1-2,6-11H,3-5H2/t6-,7+,8+,9?/m1/s1
InChIKey:
IGHHPVIMEQGKNE-ROVKLQMOSA-N

Cite this record

CBID:298439 http://www.chembase.cn/molecule-298439.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1R,3S,4S)-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-yl]methanol
IUPAC Traditional name
[(1R,3S,4S)-3-(hydroxymethyl)bicyclo[2.2.1]hept-5-en-2-yl]methanol
Synonyms
Bicyclo[2.2.1]hept-5-ene-2-exo,3-exo-dimethanol
5-Norbornene-2-exo,3-exo-dimethanol
5-降冰片烯-2-exo,3-exo-二甲醇
CAS Number
699-95-6
MDL Number
MFCD00799568
PubChem SID
180683970
PubChem CID
73995587

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995587 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.137894  H Acceptors
H Donor LogD (pH = 5.5) -0.17217763 
LogD (pH = 7.4) -0.17217763  Log P -0.17217763 
Molar Refractivity 44.2172 cm3 Polarizability 16.848385 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
97°C/20mm expand Show data source
Flash Point
113°C(235°F) expand Show data source
Density
1.027 expand Show data source
Refractive Index
1.523 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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