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766557-02-2 molecular structure
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6-chloro-1H-indole-3-carboxylic acid

ChemBase ID: 68929
Molecular Formular: C9H6ClNO2
Molecular Mass: 195.60244
Monoisotopic Mass: 195.00870612
SMILES and InChIs

SMILES:
[nH]1cc(c2ccc(cc12)Cl)C(=O)O
Canonical SMILES:
Clc1ccc2c(c1)[nH]cc2C(=O)O
InChI:
InChI=1S/C9H6ClNO2/c10-5-1-2-6-7(9(12)13)4-11-8(6)3-5/h1-4,11H,(H,12,13)
InChIKey:
WHQHEMBHJZAHSB-UHFFFAOYSA-N

Cite this record

CBID:68929 http://www.chembase.cn/molecule-68929.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-1H-indole-3-carboxylic acid
IUPAC Traditional name
6-chloro-1H-indole-3-carboxylic acid
Synonyms
6-chloro-1H-indole-3-carboxylic acid
6-Chloroindole-3-carboxylic acid
CAS Number
766557-02-2
MDL Number
MFCD07776607
PubChem SID
162034659
PubChem CID
18453235

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18453235 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5202358  H Acceptors
H Donor LogD (pH = 5.5) 0.36142358 
LogD (pH = 7.4) -1.0356073  Log P 2.3336353 
Molar Refractivity 49.2055 cm3 Polarizability 19.737307 Å3
Polar Surface Area 53.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
219 - 221°C expand Show data source
Hydrophobicity(logP)
2.925 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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