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51524-84-6 molecular structure
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3-(methylamino)benzoic acid

ChemBase ID: 141499
Molecular Formular: C8H9NO2
Molecular Mass: 151.16256
Monoisotopic Mass: 151.06332853
SMILES and InChIs

SMILES:
CNc1cccc(c1)C(=O)O
Canonical SMILES:
CNc1cccc(c1)C(=O)O
InChI:
InChI=1S/C8H9NO2/c1-9-7-4-2-3-6(5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
InChIKey:
ZCCNWBPFIBQFQX-UHFFFAOYSA-N

Cite this record

CBID:141499 http://www.chembase.cn/molecule-141499.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(methylamino)benzoic acid
IUPAC Traditional name
3-(methylamino)benzoic acid
Synonyms
3-(Methylamino)benzoic acid
3-甲氨基苯甲酸
CAS Number
51524-84-6
MDL Number
MFCD00894789
PubChem SID
162235733
24884771
PubChem CID
283841

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
665851 external link Add to cart Please log in.
Data Source Data ID
PubChem 283841 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.0306926  H Acceptors
H Donor LogD (pH = 5.5) 0.241619 
LogD (pH = 7.4) -1.4792064  Log P 0.5501818 
Molar Refractivity 43.508 cm3 Polarizability 15.642269 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
122-126 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 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
97% expand Show data source
Empirical Formula (Hill Notation)
C8H9NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 665851 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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