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618-73-5 molecular structure
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3,4,5-trihydroxybenzamide

ChemBase ID: 151636
Molecular Formular: C7H7NO4
Molecular Mass: 169.13478
Monoisotopic Mass: 169.03750771
SMILES and InChIs

SMILES:
c1c(cc(c(c1O)O)O)C(=O)N
Canonical SMILES:
NC(=O)c1cc(O)c(c(c1)O)O
InChI:
InChI=1S/C7H7NO4/c8-7(12)3-1-4(9)6(11)5(10)2-3/h1-2,9-11H,(H2,8,12)
InChIKey:
RBQIPEJXQPQFJX-UHFFFAOYSA-N

Cite this record

CBID:151636 http://www.chembase.cn/molecule-151636.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4,5-trihydroxybenzamide
IUPAC Traditional name
3,4,5-trihydroxybenzamide
Synonyms
Gallamide
3,4,5-Trihydroxybenzamide
Gallic acid amide
3,4,5-三羟基苯甲酰胺
CAS Number
618-73-5
EC Number
210-561-5
MDL Number
MFCD00014800
Beilstein Number
2644549
PubChem SID
162245787
24880273
PubChem CID
69256

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69256 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.041418  H Acceptors
H Donor LogD (pH = 5.5) -0.088047445 
LogD (pH = 7.4) -0.17540242  Log P -0.08680985 
Molar Refractivity 41.0791 cm3 Polarizability 15.114134 Å3
Polar Surface Area 103.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
224-229 °C (dec.)(lit.) expand Show data source
ca 240°C dec. 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
26-37 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
(HO)3C6H2C(O)NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 566039 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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