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603-81-6 molecular structure
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2,3-diaminobenzoic acid

ChemBase ID: 21459
Molecular Formular: C7H8N2O2
Molecular Mass: 152.15062
Monoisotopic Mass: 152.05857751
SMILES and InChIs

SMILES:
c1(c(c(N)ccc1)N)C(=O)O
Canonical SMILES:
OC(=O)c1cccc(c1N)N
InChI:
InChI=1S/C7H8N2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,8-9H2,(H,10,11)
InChIKey:
KKTUQAYCCLMNOA-UHFFFAOYSA-N

Cite this record

CBID:21459 http://www.chembase.cn/molecule-21459.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-diaminobenzoic acid
IUPAC Traditional name
2,3-diaminobenzoic acid
Synonyms
2,3-Diaminobenzoic acid
2,3-Diaminobenzoic acid
2,3-二氨基苯甲酸
CAS Number
603-81-6
MDL Number
MFCD00137818
PubChem SID
160984766
PubChem CID
198069

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.515589  H Acceptors
H Donor LogD (pH = 5.5) 0.22550163 
LogD (pH = 7.4) -1.3578756  Log P 0.62297684 
Molar Refractivity 42.715 cm3 Polarizability 14.970102 Å3
Polar Surface Area 89.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
198-204 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C7H8N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 696099 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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