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1336986-06-1 molecular structure
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1-chloro-2-(cyclohex-1-en-1-yl)(2H4)benzene

ChemBase ID: 164226
Molecular Formular: C12H13Cl
Molecular Mass: 192.68462
Monoisotopic Mass: 192.0705781
SMILES and InChIs

SMILES:
c1(ccccc1Cl)C1=CCCCC1
Canonical SMILES:
Clc1ccccc1C1=CCCCC1
InChI:
InChI=1S/C12H13Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h4-6,8-9H,1-3,7H2
InChIKey:
ODDPNHYXHXWWBK-UHFFFAOYSA-N

Cite this record

CBID:164226 http://www.chembase.cn/molecule-164226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-2-(cyclohex-1-en-1-yl)(2H4)benzene
IUPAC Traditional name
1-chloro-2-(cyclohex-1-en-1-yl)(2H4)benzene
Synonyms
5-Chloro-6-(1-cyclohexen-1-yl)-benzene-1,2,3,4-d4
5-Chloro-6-(1-cyclohexen-1-yl)-benzene-d4
CAS Number
1336986-06-1
PubChem SID
162258361
PubChem CID
71314721

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C365497 external link Add to cart
PubChem 71314721 external link
Data Source Data ID Price
TRC
C365497 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314721 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 22.37551 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 4.4254336  LogD (pH = 7.4) 4.4254336 
Log P 4.4254336  Molar Refractivity 57.9044 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Oil expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C365497 external link
Used in the preparation of a labeled ketamine metabolites.

REFERENCES

REFERENCES

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  • • Sulake, R. Bioorg. Med. Chem. Lett. 21, 5719 (2011)
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PATENTS

PATENTS

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INTERNET

INTERNET

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