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36684-65-8 molecular structure
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6-chloro-2,3,4,9-tetrahydro-1H-carbazole

ChemBase ID: 148551
Molecular Formular: C12H12ClN
Molecular Mass: 205.68338
Monoisotopic Mass: 205.06582707
SMILES and InChIs

SMILES:
c1cc2c(cc1Cl)c1c([nH]2)CCCC1
Canonical SMILES:
Clc1ccc2c(c1)c1CCCCc1[nH]2
InChI:
InChI=1S/C12H12ClN/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h5-7,14H,1-4H2
InChIKey:
CNQQPGJXOHSTQR-UHFFFAOYSA-N

Cite this record

CBID:148551 http://www.chembase.cn/molecule-148551.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-2,3,4,9-tetrahydro-1H-carbazole
IUPAC Traditional name
3-chloro-6,7,8,9-tetrahydro-5H-carbazole
Synonyms
6-Chloro-1,2,3,4-tetrahydrocarbazole
6-氯-1,2,3,4-四氢咔唑
CAS Number
36684-65-8
MDL Number
MFCD00541331
PubChem SID
24873957
162242726
PubChem CID
326615

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
517577 external link Add to cart Please log in.
Data Source Data ID
PubChem 326615 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.163774  H Acceptors
H Donor LogD (pH = 5.5) 3.8924003 
LogD (pH = 7.4) 3.8924003  Log P 3.8924003 
Molar Refractivity 59.463 cm3 Polarizability 23.895008 Å3
Polar Surface Area 15.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
145-148 °C(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
26-36 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
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C12H12ClN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 517577 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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