Home > Compound List > Compound details
36556-06-6 molecular structure
click picture or here to close

5,6,7,8-tetrahydroisoquinoline

ChemBase ID: 146306
Molecular Formular: C9H11N
Molecular Mass: 133.19034
Monoisotopic Mass: 133.08914936
SMILES and InChIs

SMILES:
c1cncc2c1CCCC2
Canonical SMILES:
C1CCc2c(C1)cncc2
InChI:
InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h5-7H,1-4H2
InChIKey:
HTMGQIXFZMZZKD-UHFFFAOYSA-N

Cite this record

CBID:146306 http://www.chembase.cn/molecule-146306.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6,7,8-tetrahydroisoquinoline
IUPAC Traditional name
5,6,7,8-tetrahydroisoquinoline
Synonyms
5,6,7,8-Tetrahydroisoquinoline
5,6,7,8-Tetrahydroisoquinoline
5,6,7,8-四氢异喹啉
CAS Number
36556-06-6
EC Number
253-098-4
MDL Number
MFCD00012168
PubChem SID
162240504
24858223
PubChem CID
119010

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 119010 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6350466  LogD (pH = 7.4) 2.1865854 
Log P 2.2078276  Molar Refractivity 41.3833 cm3
Polarizability 15.925143 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
106-108 °C/13 mmHg(lit.) expand Show data source
Flash Point
100 °C expand Show data source
212 °F expand Show data source
Density
1.03 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.545(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C9H11N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 301981 external link
Packaging
5, 25 g in glass bottle

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