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83140-94-7 molecular structure
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[3-(1H-pyrrol-1-yl)phenyl]methanol

ChemBase ID: 80724
Molecular Formular: C11H11NO
Molecular Mass: 173.21114
Monoisotopic Mass: 173.08406398
SMILES and InChIs

SMILES:
n1(c2cccc(c2)CO)cccc1
Canonical SMILES:
OCc1cccc(c1)n1cccc1
InChI:
InChI=1S/C11H11NO/c13-9-10-4-3-5-11(8-10)12-6-1-2-7-12/h1-8,13H,9H2
InChIKey:
QQXDXYAGEXWXQU-UHFFFAOYSA-N

Cite this record

CBID:80724 http://www.chembase.cn/molecule-80724.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(1H-pyrrol-1-yl)phenyl]methanol
IUPAC Traditional name
[3-(pyrrol-1-yl)phenyl]methanol
Synonyms
[3-(1H-Pyrrol-1-yl)phenyl]methanol
CAS Number
83140-94-7
MDL Number
MFCD03086142
PubChem SID
162067844
PubChem CID
2776531

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776531 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.068734  H Acceptors
H Donor LogD (pH = 5.5) 1.7265 
LogD (pH = 7.4) 1.7265  Log P 1.7265 
Molar Refractivity 62.6263 cm3 Polarizability 20.800264 Å3
Polar Surface Area 25.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
66-67°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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