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313-12-2 molecular structure
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2-amino-3-(trifluoromethyl)benzoic acid

ChemBase ID: 6632
Molecular Formular: C8H6F3NO2
Molecular Mass: 205.1339496
Monoisotopic Mass: 205.0350631
SMILES and InChIs

SMILES:
c1cc(c(c(c1)C(=O)O)N)C(F)(F)F
Canonical SMILES:
OC(=O)c1cccc(c1N)C(F)(F)F
InChI:
InChI=1S/C8H6F3NO2/c9-8(10,11)5-3-1-2-4(6(5)12)7(13)14/h1-3H,12H2,(H,13,14)
InChIKey:
UNLVJVQEDSDPIN-UHFFFAOYSA-N

Cite this record

CBID:6632 http://www.chembase.cn/molecule-6632.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-(trifluoromethyl)benzoic acid
IUPAC Traditional name
2-amino-3-(trifluoromethyl)benzoic acid
Synonyms
2-Amino-3-(trifluoromethyl)benzoic acid
3-(Trifluoromethyl)anthranilic acid
2-Amino-3-(trifluoromethyl)benzoic acid 98%
2-Amino-3-(trifluoromethyl)benzoic acid
2-Amino-3-trifluoromethylbenzoic acid
3-(三氟甲基)邻氨基苯甲酸
2-氨基-3-(三氟甲基)苯甲酸
CAS Number
313-12-2
MDL Number
MFCD00274210
Beilstein Number
2844022
PubChem SID
160969939
24846353
24866970
PubChem CID
604569

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.548644  H Acceptors
H Donor LogD (pH = 5.5) 1.3298621 
LogD (pH = 7.4) -0.44249544  Log P 2.3297513 
Molar Refractivity 43.9883 cm3 Polarizability 15.214123 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)
Melting Point
153 - 155°C expand Show data source
153-156°C expand Show data source
157-160 °C(lit.) expand Show data source
157-160°C expand Show data source
158-162 °C expand Show data source
Hydrophobicity(logP)
2.424 expand Show data source
Storage Warning
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
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
≥98.0% (HPLC) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
98% dry basis expand Show data source
Grade
purum expand Show data source
Impurities
≤4.0% Water (Karl Fischer) expand Show data source
Linear Formula
CF3C6H3-2-(NH2)CO2H expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich
Apollo Scientific Ltd - PC9853 external link
Starting material for preparation of benzoisothiazolone & dithiobis(benzamide) antimicrobials: Eur.J.Med.Chem., 1994,29,743
Sigma Aldrich - 431141 external link
Packaging
1 g in glass bottle
Application
A useful intermediate for the syntheses of antimicrobial benzoisothiazolones and dithiobis(benzamides).1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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