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14338-36-4 molecular structure
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2-(3-aminophenyl)acetic acid

ChemBase ID: 67303
Molecular Formular: C8H9NO2
Molecular Mass: 151.16256
Monoisotopic Mass: 151.06332853
SMILES and InChIs

SMILES:
C(=O)(Cc1cc(ccc1)N)O
Canonical SMILES:
OC(=O)Cc1cccc(c1)N
InChI:
InChI=1S/C8H9NO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11)
InChIKey:
XUSKZLBLGHBCLD-UHFFFAOYSA-N

Cite this record

CBID:67303 http://www.chembase.cn/molecule-67303.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-aminophenyl)acetic acid
IUPAC Traditional name
(3-aminophenyl)acetic acid
Synonyms
3-Aminobenzeneacetic Acid
(m-Aminophenyl)acetic Acid
2-(3-Aminophenyl)acetic Acid
(3-Aminophenyl)acetic Acid
3-(Carboxymethyl)aniline
3-Aminophenylacetic acid
2-(3-aminophenyl)acetic acid
3-Aminophenylacetic acid
3-氨基苯乙酸
CAS Number
14338-36-4
MDL Number
MFCD00075058
PubChem SID
162033039
24860319
PubChem CID
571807

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.381598  H Acceptors
H Donor LogD (pH = 5.5) -0.29302004 
LogD (pH = 7.4) -1.8623099  Log P -0.06634287 
Molar Refractivity 42.066 cm3 Polarizability 15.668275 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
Light Beige Solid expand Show data source
Melting Point
147-148°C expand Show data source
147-150 °C(lit.) expand Show data source
147-150°C expand Show data source
Hydrophobicity(logP)
0.187 expand Show data source
Storage Condition
glass bottle, -20°C Freezer expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
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
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
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
H2NC6H4CH2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 335444 external link
Packaging
1, 10 g in glass bottle
Toronto Research Chemicals - A622250 external link
A useful synthetic intermediate.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Collman, J.P. and Groh, S.E.: J. Am.Chem. Soc., 104, 1391 (1982)
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PATENTS

PATENTS

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INTERNET

INTERNET

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