Home > Compound List > Compound details
278-06-8 molecular structure
click picture or here to close

(1R,2R,4R,5S,6S,7S)-tetracyclo[3.2.0.02,7.04,6]heptane

ChemBase ID: 137143
Molecular Formular: C7H8
Molecular Mass: 92.13842
Monoisotopic Mass: 92.06260026
SMILES and InChIs

SMILES:
C1[C@H]2[C@@H]3[C@H]2[C@H]2[C@@H]3[C@@H]12
Canonical SMILES:
C1[C@@H]2[C@H]3[C@@H]2[C@H]2[C@@H]1[C@@H]32
InChI:
InChI=1S/C7H8/c1-2-4-5(2)7-3(1)6(4)7/h2-7H,1H2/t2-,3+,4+,5-,6+,7-
InChIKey:
DGZUEIPKRRSMGK-BEOVHNCFSA-N

Cite this record

CBID:137143 http://www.chembase.cn/molecule-137143.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,4R,5S,6S,7S)-tetracyclo[3.2.0.02,7.04,6]heptane
IUPAC Traditional name
(1R,2R,4R,5S,6S,7S)-tetracyclo[3.2.0.02,7.04,6]heptane
Synonyms
Quadricyclo[2.2.1.02,6.03,5]heptane
Quadricyclane
四环[2.2.1.02,6.03,5]庚烷
四环庚烷
CAS Number
278-06-8
EC Number
205-994-1
MDL Number
MFCD00074761
PubChem SID
162231408
PubChem CID
78961

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
201081 external link Add to cart Please log in.
Data Source Data ID
PubChem 78961 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.77550554  LogD (pH = 7.4) 0.77550554 
Log P 0.77550554  Molar Refractivity 26.486 cm3
Polarizability 10.709192 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
11 °C expand Show data source
51.8 °F expand Show data source
RTECS
XB7436000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Highly toxic Highly toxic (T+) expand Show data source
UN Number
1993 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-26 expand Show data source
Safety Statements
16-29-33-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H330 expand Show data source
GHS Precautionary statements
P210-P260-P284-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 P2 (EN 143) respirator cartridges, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1993 3/PG 2 expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C7H8 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle