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MFCD09834506 molecular structure
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2-(hydroxymethyl)benzamide

ChemBase ID: 270760
Molecular Formular: C8H9NO2
Molecular Mass: 151.16256
Monoisotopic Mass: 151.06332853
SMILES and InChIs

SMILES:
C(=O)(c1c(CO)cccc1)N
Canonical SMILES:
OCc1ccccc1C(=O)N
InChI:
InChI=1S/C8H9NO2/c9-8(11)7-4-2-1-3-6(7)5-10/h1-4,10H,5H2,(H2,9,11)
InChIKey:
RULWBFLPUAFFGY-UHFFFAOYSA-N

Cite this record

CBID:270760 http://www.chembase.cn/molecule-270760.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(hydroxymethyl)benzamide
IUPAC Traditional name
2-(hydroxymethyl)benzamide
Synonyms
2-(hydroxymethyl)benzamide
MDL Number
MFCD09834506
PubChem SID
164326670
PubChem CID
99176

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69851 external link Add to cart Please log in.
Data Source Data ID
PubChem 99176 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.184219  H Acceptors
H Donor LogD (pH = 5.5) 0.056536235 
LogD (pH = 7.4) 0.056536365  Log P 0.056536343 
Molar Refractivity 41.9523 cm3 Polarizability 15.624618 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
147 - 149°C expand Show data source
Hydrophobicity(logP)
-0.723 expand Show data source
Purity
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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