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77373-72-9 molecular structure
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(5-chloro-3-methyl-1H-indol-2-yl)methanol

ChemBase ID: 58123
Molecular Formular: C10H10ClNO
Molecular Mass: 195.6455
Monoisotopic Mass: 195.04509163
SMILES and InChIs

SMILES:
c1(ccc2[nH]c(c(c2c1)C)CO)Cl
Canonical SMILES:
OCc1[nH]c2c(c1C)cc(cc2)Cl
InChI:
InChI=1S/C10H10ClNO/c1-6-8-4-7(11)2-3-9(8)12-10(6)5-13/h2-4,12-13H,5H2,1H3
InChIKey:
QVGOHWPJESAKBZ-UHFFFAOYSA-N

Cite this record

CBID:58123 http://www.chembase.cn/molecule-58123.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-chloro-3-methyl-1H-indol-2-yl)methanol
IUPAC Traditional name
(5-chloro-3-methyl-1H-indol-2-yl)methanol
Synonyms
(5-Chloro-3-methyl-1H-indol-2-yl)methanol
CAS Number
77373-72-9
MDL Number
MFCD08691931
PubChem SID
162062886
PubChem CID
3342383

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3342383 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.77618  H Acceptors
H Donor LogD (pH = 5.5) 2.3421252 
LogD (pH = 7.4) 2.3421252  Log P 2.3421252 
Molar Refractivity 53.6839 cm3 Polarizability 21.613136 Å3
Polar Surface Area 36.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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