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5434-20-8 molecular structure
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3-aminobenzene-1,2-dicarboxylic acid

ChemBase ID: 148016
Molecular Formular: C8H7NO4
Molecular Mass: 181.14548
Monoisotopic Mass: 181.03750771
SMILES and InChIs

SMILES:
c1cc(c(c(c1)N)C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)c1c(N)cccc1C(=O)O
InChI:
InChI=1S/C8H7NO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
InChIKey:
WGLQHUKCXBXUDV-UHFFFAOYSA-N

Cite this record

CBID:148016 http://www.chembase.cn/molecule-148016.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-aminobenzene-1,2-dicarboxylic acid
IUPAC Traditional name
3-aminobenzene-1,2-dicarboxylic acid
Synonyms
3-Aminophthalic acid
3-氨基苯二甲酸
CAS Number
5434-20-8
EC Number
226-595-9
MDL Number
MFCD00075053
PubChem SID
162242196
24860307
PubChem CID
79490

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
335347 external link Add to cart Please log in.
Data Source Data ID
PubChem 79490 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8191628  H Acceptors
H Donor LogD (pH = 5.5) -0.8390571 
LogD (pH = 7.4) -3.4630134  Log P 1.1094856 
Molar Refractivity 45.2708 cm3 Polarizability 16.25732 Å3
Polar Surface Area 100.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
180-185 °C(lit.) 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
26-37/39 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
90% expand Show data source
Grade
technical grade expand Show data source
Linear Formula
H2NC6H3-1,2-(CO2H)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 335347 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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